[(2R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] N-(3-chlorophenyl)carbamate

C17H22ClNO2 — CID 124922833

IUPAC[(2R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] N-(3-chlorophenyl)carbamate
SMILESO=C(Nc1cccc(Cl)c1)O[C@@H]1CC[C@@H]2CCCC[C@H]2C1
InChIInChI=1S/C17H22ClNO2/c18-14-6-3-7-15(11-14)19-17(20)21-16-9-8-12-4-1-2-5-13(12)10-16/h3,6-7,11-13,16H,1-2,4-5,8-10H2,(H,19,20)/t12-,13-,16+/m0/s1
InChIKeyCZPZXNQLAWYWLP-HEHGZKQESA-N
MW307.82 g/mol
LogP5.25
Rot. Bonds2

About [(2R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] N-(3-chlorophenyl)carbamate

[(2R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] N-(3-chlorophenyl)carbamate (PubChem CID 124922833) has the molecular formula C17H22ClNO2 and a molecular weight of 307.82 g/mol. Its IUPAC name is [(2R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] N-(3-chlorophenyl)carbamate.

Molecular Properties

Compound Name[(2R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] N-(3-chlorophenyl)carbamate
PubChem CID124922833
Molecular FormulaC17H22ClNO2
Molecular Weight307.82 g/mol
Exact Mass307.13
IUPAC Name[(2R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] N-(3-chlorophenyl)carbamate
SMILESO=C(Nc1cccc(Cl)c1)O[C@@H]1CC[C@@H]2CCCC[C@H]2C1
InChIInChI=1S/C17H22ClNO2/c18-14-6-3-7-15(11-14)19-17(20)21-16-9-8-12-4-1-2-5-13(12)10-16/h3,6-7,11-13,16H,1-2,4-5,8-10H2,(H,19,20)/t12-,13-,16+/m0/s1
InChIKeyCZPZXNQLAWYWLP-HEHGZKQESA-N
XLogP5.25
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.82
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[3-(methylaminomethyl)cyclobutyl] N-(3-chlorophenyl)carbamate
CID 79346589
[(1R,2R,6S,7R,8R)-8-tricyclo[5.2.1.02,6]decanyl] N-(3-chlorophenyl)carbamate
CID 11896848
[(1R,2R,6S,7R,8S)-8-tricyclo[5.2.1.02,6]decanyl] N-(3-chlorophenyl)carbamate
CID 11896849
[(1R,2S,6R,7R,8S)-8-tricyclo[5.2.1.02,6]decanyl] N-(3-chlorophenyl)carbamate
CID 25408044
cyclohexylmethyl N-(3-chlorophenyl)carbamate
CID 27108719
methyl N-(3-chlorophenyl)carbamate
CID 16529
[(1S,3R)-3-(phenylcarbamoyloxy)cyclohexyl] N-phenylcarbamate
CID 139079563
cyclopentyl N-(3,4-dichlorophenyl)carbamate
CID 5110802
1-(3-chlorophenyl)-3-(cyclopentylmethyl)urea
CID 38887276
2,2-dichloroethenyl N-(3-chlorophenyl)carbamate
CID 14150192
cyclopentyl N-[3-(aminomethyl)phenyl]carbamate
CID 43309315
3-[(3-chlorophenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 17386945

Frequently Asked Questions

What is the IUPAC name of [(2R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] N-(3-chlorophenyl)carbamate?
The IUPAC name of [(2R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] N-(3-chlorophenyl)carbamate (CID 124922833) is [(2R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] N-(3-chlorophenyl)carbamate.
What is the SMILES notation for [(2R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] N-(3-chlorophenyl)carbamate?
The canonical SMILES for [(2R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] N-(3-chlorophenyl)carbamate is O=C(Nc1cccc(Cl)c1)O[C@@H]1CC[C@@H]2CCCC[C@H]2C1.
What is the InChIKey of [(2R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] N-(3-chlorophenyl)carbamate?
The InChIKey is CZPZXNQLAWYWLP-HEHGZKQESA-N. The full InChI is InChI=1S/C17H22ClNO2/c18-14-6-3-7-15(11-14)19-17(20)21-16-9-8-12-4-1-2-5-13(12)10-16/h3,6-7,11-13,16H,1-2,4-5,8-10H2,(H,19,20)/t12-,13-,16+/m0/s1.
What are the key properties of [(2R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] N-(3-chlorophenyl)carbamate?
[(2R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] N-(3-chlorophenyl)carbamate has a molecular weight of 307.82 g/mol, XLogP of 5.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] N-(3-chlorophenyl)carbamate is sourced from PubChem (CID 124922833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).