methyl N-[2-[(R)-[(3R)-1-tert-butylpiperidin-3-yl]-(3-chlorophenyl)methoxy]ethyl]carbamate

C20H31ClN2O3 — CID 68857402

IUPACmethyl N-[2-[(R)-[(3R)-1-tert-butylpiperidin-3-yl]-(3-chlorophenyl)methoxy]ethyl]carbamate
SMILESCOC(=O)NCCO[C@@H](c1cccc(Cl)c1)[C@@H]1CCCN(C(C)(C)C)C1
InChIInChI=1S/C20H31ClN2O3/c1-20(2,3)23-11-6-8-16(14-23)18(15-7-5-9-17(21)13-15)26-12-10-22-19(24)25-4/h5,7,9,13,16,18H,6,8,10-12,14H2,1-4H3,(H,22,24)/t16-,18+/m1/s1
InChIKeyMXYHLSCSGSHBMQ-AEFFLSMTSA-N
MW382.93 g/mol
LogP4.26
Rot. Bonds6

About methyl N-[2-[(R)-[(3R)-1-tert-butylpiperidin-3-yl]-(3-chlorophenyl)methoxy]ethyl]carbamate

methyl N-[2-[(R)-[(3R)-1-tert-butylpiperidin-3-yl]-(3-chlorophenyl)methoxy]ethyl]carbamate (PubChem CID 68857402) has the molecular formula C20H31ClN2O3 and a molecular weight of 382.93 g/mol. Its IUPAC name is methyl N-[2-[(R)-[(3R)-1-tert-butylpiperidin-3-yl]-(3-chlorophenyl)methoxy]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[(R)-[(3R)-1-tert-butylpiperidin-3-yl]-(3-chlorophenyl)methoxy]ethyl]carbamate
PubChem CID68857402
Molecular FormulaC20H31ClN2O3
Molecular Weight382.93 g/mol
Exact Mass382.20
IUPAC Namemethyl N-[2-[(R)-[(3R)-1-tert-butylpiperidin-3-yl]-(3-chlorophenyl)methoxy]ethyl]carbamate
SMILESCOC(=O)NCCO[C@@H](c1cccc(Cl)c1)[C@@H]1CCCN(C(C)(C)C)C1
InChIInChI=1S/C20H31ClN2O3/c1-20(2,3)23-11-6-8-16(14-23)18(15-7-5-9-17(21)13-15)26-12-10-22-19(24)25-4/h5,7,9,13,16,18H,6,8,10-12,14H2,1-4H3,(H,22,24)/t16-,18+/m1/s1
InChIKeyMXYHLSCSGSHBMQ-AEFFLSMTSA-N
XLogP4.26
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.93
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[(R)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]azepane-1-carboxylate
CID 68708683
butyl 3-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carboxylate
CID 89497232
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-[(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)-(3-chlorophenyl)-[(3R)-1-[[(2R)-1-(oxan-4-yl)pentan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
CID 59201465
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-[(3-chlorophenyl)-[1-[(4-cyclohexylpiperidin-3-yl)carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
CID 68714135
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,3R)-1-(3,4-dimethylcyclohexyl)-3-hydroxypentan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
CID 70308745
methyl N-[2-[(R)-(3-chlorophenyl)-[1-[[(2S)-1-(methylamino)-3-[(5R)-3-tricyclo[3.3.1.03,7]nonanyl]propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
CID 16717942
methyl N-[2-[(R)-[(3R)-1-(methylcarbamoyl)piperidin-3-yl]-phenylmethoxy]ethyl]carbamate
CID 70315941

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(R)-[(3R)-1-tert-butylpiperidin-3-yl]-(3-chlorophenyl)methoxy]ethyl]carbamate?
The IUPAC name of methyl N-[2-[(R)-[(3R)-1-tert-butylpiperidin-3-yl]-(3-chlorophenyl)methoxy]ethyl]carbamate (CID 68857402) is methyl N-[2-[(R)-[(3R)-1-tert-butylpiperidin-3-yl]-(3-chlorophenyl)methoxy]ethyl]carbamate.
What is the SMILES notation for methyl N-[2-[(R)-[(3R)-1-tert-butylpiperidin-3-yl]-(3-chlorophenyl)methoxy]ethyl]carbamate?
The canonical SMILES for methyl N-[2-[(R)-[(3R)-1-tert-butylpiperidin-3-yl]-(3-chlorophenyl)methoxy]ethyl]carbamate is COC(=O)NCCO[C@@H](c1cccc(Cl)c1)[C@@H]1CCCN(C(C)(C)C)C1.
What is the InChIKey of methyl N-[2-[(R)-[(3R)-1-tert-butylpiperidin-3-yl]-(3-chlorophenyl)methoxy]ethyl]carbamate?
The InChIKey is MXYHLSCSGSHBMQ-AEFFLSMTSA-N. The full InChI is InChI=1S/C20H31ClN2O3/c1-20(2,3)23-11-6-8-16(14-23)18(15-7-5-9-17(21)13-15)26-12-10-22-19(24)25-4/h5,7,9,13,16,18H,6,8,10-12,14H2,1-4H3,(H,22,24)/t16-,18+/m1/s1.
What are the key properties of methyl N-[2-[(R)-[(3R)-1-tert-butylpiperidin-3-yl]-(3-chlorophenyl)methoxy]ethyl]carbamate?
methyl N-[2-[(R)-[(3R)-1-tert-butylpiperidin-3-yl]-(3-chlorophenyl)methoxy]ethyl]carbamate has a molecular weight of 382.93 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[(R)-[(3R)-1-tert-butylpiperidin-3-yl]-(3-chlorophenyl)methoxy]ethyl]carbamate is sourced from PubChem (CID 68857402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).