tert-butyl 3-[(R)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]azepane-1-carboxylate

C22H33ClN2O5 — CID 68708683

IUPACtert-butyl 3-[(R)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]azepane-1-carboxylate
SMILESCOC(=O)NCCO[C@@H](c1cccc(Cl)c1)C1CCCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H33ClN2O5/c1-22(2,3)30-21(27)25-12-6-5-8-17(15-25)19(16-9-7-10-18(23)14-16)29-13-11-24-20(26)28-4/h7,9-10,14,17,19H,5-6,8,11-13,15H2,1-4H3,(H,24,26)/t17?,19-/m0/s1
InChIKeyQDANFCROKNOPAT-NNBQYGFHSA-N
MW440.97 g/mol
LogP4.79
Rot. Bonds6

About tert-butyl 3-[(R)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]azepane-1-carboxylate

tert-butyl 3-[(R)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]azepane-1-carboxylate (PubChem CID 68708683) has the molecular formula C22H33ClN2O5 and a molecular weight of 440.97 g/mol. Its IUPAC name is tert-butyl 3-[(R)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(R)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]azepane-1-carboxylate
PubChem CID68708683
Molecular FormulaC22H33ClN2O5
Molecular Weight440.97 g/mol
Exact Mass440.21
IUPAC Nametert-butyl 3-[(R)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]azepane-1-carboxylate
SMILESCOC(=O)NCCO[C@@H](c1cccc(Cl)c1)C1CCCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H33ClN2O5/c1-22(2,3)30-21(27)25-12-6-5-8-17(15-25)19(16-9-7-10-18(23)14-16)29-13-11-24-20(26)28-4/h7,9-10,14,17,19H,5-6,8,11-13,15H2,1-4H3,(H,24,26)/t17?,19-/m0/s1
InChIKeyQDANFCROKNOPAT-NNBQYGFHSA-N
XLogP4.79
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.97
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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
methyl N-[2-[(R)-[(3R)-1-tert-butylpiperidin-3-yl]-(3-chlorophenyl)methoxy]ethyl]carbamate
CID 68857402
tert-butyl 2-[(S)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]morpholine-4-carboxylate
CID 66863138
methyl N-[2-[(3-chlorophenyl)-[1-[[5,5-dimethyl-1-(methylamino)hexan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
CID 72529638
tert-butyl (3R)-3-[(3-chlorophenyl)-[2-(ethylamino)-2-oxoethoxy]methyl]piperidine-1-carboxylate
CID 59201433
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-[(3-chlorophenyl)-[1-[(4-cyclohexylpiperidin-3-yl)carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
CID 68714135
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
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
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
tert-butyl 3-[1-(3-chlorophenyl)ethyl]piperidine-1-carboxylate
CID 143486993

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(R)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]azepane-1-carboxylate?
The IUPAC name of tert-butyl 3-[(R)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]azepane-1-carboxylate (CID 68708683) is tert-butyl 3-[(R)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(R)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]azepane-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(R)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]azepane-1-carboxylate is COC(=O)NCCO[C@@H](c1cccc(Cl)c1)C1CCCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[(R)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]azepane-1-carboxylate?
The InChIKey is QDANFCROKNOPAT-NNBQYGFHSA-N. The full InChI is InChI=1S/C22H33ClN2O5/c1-22(2,3)30-21(27)25-12-6-5-8-17(15-25)19(16-9-7-10-18(23)14-16)29-13-11-24-20(26)28-4/h7,9-10,14,17,19H,5-6,8,11-13,15H2,1-4H3,(H,24,26)/t17?,19-/m0/s1.
What are the key properties of tert-butyl 3-[(R)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]azepane-1-carboxylate?
tert-butyl 3-[(R)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]azepane-1-carboxylate has a molecular weight of 440.97 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(R)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]azepane-1-carboxylate is sourced from PubChem (CID 68708683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).