benzyl (3S,4R)-3-[(3R)-3-[(R)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carbonyl]oxy-4-(2-methylpropyl)piperidine-1-carboxylate

C34H46ClN3O7 — CID 59411489

IUPACbenzyl (3S,4R)-3-[(3R)-3-[(R)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carbonyl]oxy-4-(2-methylpropyl)piperidine-1-carboxylate
SMILESCOC(=O)NCCO[C@@H](c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)O[C@@H]2CN(C(=O)OCc3ccccc3)CC[C@H]2CC(C)C)C1
InChIInChI=1S/C34H46ClN3O7/c1-24(2)19-26-14-17-38(33(40)44-23-25-9-5-4-6-10-25)22-30(26)45-34(41)37-16-8-12-28(21-37)31(27-11-7-13-29(35)20-27)43-18-15-36-32(39)42-3/h4-7,9-11,13,20,24,26,28,30-31H,8,12,14-19,21-23H2,1-3H3,(H,36,39)/t26-,28+,30+,31-/m0/s1
InChIKeyBWXABXONNQWFLP-IVAGLTONSA-N
MW644.21 g/mol
LogP6.68
Rot. Bonds11

About benzyl (3S,4R)-3-[(3R)-3-[(R)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carbonyl]oxy-4-(2-methylpropyl)piperidine-1-carboxylate

benzyl (3S,4R)-3-[(3R)-3-[(R)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carbonyl]oxy-4-(2-methylpropyl)piperidine-1-carboxylate (PubChem CID 59411489) has the molecular formula C34H46ClN3O7 and a molecular weight of 644.21 g/mol. Its IUPAC name is benzyl (3S,4R)-3-[(3R)-3-[(R)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carbonyl]oxy-4-(2-methylpropyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S,4R)-3-[(3R)-3-[(R)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carbonyl]oxy-4-(2-methylpropyl)piperidine-1-carboxylate
PubChem CID59411489
Molecular FormulaC34H46ClN3O7
Molecular Weight644.21 g/mol
Exact Mass643.30
IUPAC Namebenzyl (3S,4R)-3-[(3R)-3-[(R)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carbonyl]oxy-4-(2-methylpropyl)piperidine-1-carboxylate
SMILESCOC(=O)NCCO[C@@H](c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)O[C@@H]2CN(C(=O)OCc3ccccc3)CC[C@H]2CC(C)C)C1
InChIInChI=1S/C34H46ClN3O7/c1-24(2)19-26-14-17-38(33(40)44-23-25-9-5-4-6-10-25)22-30(26)45-34(41)37-16-8-12-28(21-37)31(27-11-7-13-29(35)20-27)43-18-15-36-32(39)42-3/h4-7,9-11,13,20,24,26,28,30-31H,8,12,14-19,21-23H2,1-3H3,(H,36,39)/t26-,28+,30+,31-/m0/s1
InChIKeyBWXABXONNQWFLP-IVAGLTONSA-N
XLogP6.68
TPSA106.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.21
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

butyl 3-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carboxylate
CID 89497232
tert-butyl 3-[(R)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]azepane-1-carboxylate
CID 68708683
methyl N-[2-[(3-chlorophenyl)-[(3R)-1-[[(1R,2R)-1-cyclopentyl-1-hydroxy-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
CID 68712609
methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cycloheptyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
CID 59201444
methyl N-[2-[(R)-[(3R)-1-tert-butylpiperidin-3-yl]-(3-chlorophenyl)methoxy]ethyl]carbamate
CID 68857402
methyl N-[2-[(3-chlorophenyl)-[1-[[5,5-dimethyl-1-(methylamino)hexan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
CID 72529638
methyl N-[2-[(R)-[(3R)-1-[(4R)-4-amino-5-[(3R)-oxan-3-yl]pentanoyl]piperidin-3-yl]-(3-chlorophenyl)methoxy]ethyl]carbamate
CID 157108333
methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-[(3R)-6,6-dimethyloxan-3-yl]-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
CID 59201492
methyl N-[2-[(3-chlorophenyl)-[(3R)-1-[[(2S)-1-(4-fluorocyclohexyl)-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
CID 68711946
2-[(R)-[(3R)-1-[[(2S,3R)-3-amino-1-cyclohexylbutan-2-yl]carbamoyl]piperidin-3-yl]-(3-chlorophenyl)methoxy]ethylcarbamic acid
CID 68717033
methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2R)-1-(oxan-4-yl)pentan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
CID 59201465
methyl N-[2-[(R)-[(3R)-1-(methylcarbamoyl)piperidin-3-yl]-phenylmethoxy]ethyl]carbamate
CID 70315941

Frequently Asked Questions

What is the IUPAC name of benzyl (3S,4R)-3-[(3R)-3-[(R)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carbonyl]oxy-4-(2-methylpropyl)piperidine-1-carboxylate?
The IUPAC name of benzyl (3S,4R)-3-[(3R)-3-[(R)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carbonyl]oxy-4-(2-methylpropyl)piperidine-1-carboxylate (CID 59411489) is benzyl (3S,4R)-3-[(3R)-3-[(R)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carbonyl]oxy-4-(2-methylpropyl)piperidine-1-carboxylate.
What is the SMILES notation for benzyl (3S,4R)-3-[(3R)-3-[(R)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carbonyl]oxy-4-(2-methylpropyl)piperidine-1-carboxylate?
The canonical SMILES for benzyl (3S,4R)-3-[(3R)-3-[(R)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carbonyl]oxy-4-(2-methylpropyl)piperidine-1-carboxylate is COC(=O)NCCO[C@@H](c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)O[C@@H]2CN(C(=O)OCc3ccccc3)CC[C@H]2CC(C)C)C1.
What is the InChIKey of benzyl (3S,4R)-3-[(3R)-3-[(R)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carbonyl]oxy-4-(2-methylpropyl)piperidine-1-carboxylate?
The InChIKey is BWXABXONNQWFLP-IVAGLTONSA-N. The full InChI is InChI=1S/C34H46ClN3O7/c1-24(2)19-26-14-17-38(33(40)44-23-25-9-5-4-6-10-25)22-30(26)45-34(41)37-16-8-12-28(21-37)31(27-11-7-13-29(35)20-27)43-18-15-36-32(39)42-3/h4-7,9-11,13,20,24,26,28,30-31H,8,12,14-19,21-23H2,1-3H3,(H,36,39)/t26-,28+,30+,31-/m0/s1.
What are the key properties of benzyl (3S,4R)-3-[(3R)-3-[(R)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carbonyl]oxy-4-(2-methylpropyl)piperidine-1-carboxylate?
benzyl (3S,4R)-3-[(3R)-3-[(R)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carbonyl]oxy-4-(2-methylpropyl)piperidine-1-carboxylate has a molecular weight of 644.21 g/mol, XLogP of 6.68, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,4R)-3-[(3R)-3-[(R)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carbonyl]oxy-4-(2-methylpropyl)piperidine-1-carboxylate is sourced from PubChem (CID 59411489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).