1,3-benzodioxol-2-yl N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]carbamate

C22H20ClNO5 — CID 68618718

IUPAC1,3-benzodioxol-2-yl N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]carbamate
SMILESO=C(N[C@H]1CCC[C@@](O)(C#Cc2cccc(Cl)c2)C1)OC1Oc2ccccc2O1
InChIInChI=1S/C22H20ClNO5/c23-16-6-3-5-15(13-16)10-12-22(26)11-4-7-17(14-22)24-20(25)29-21-27-18-8-1-2-9-19(18)28-21/h1-3,5-6,8-9,13,17,21,26H,4,7,11,14H2,(H,24,25)/t17-,22+/m0/s1
InChIKeyJAUXTGQSSYUJMO-HTAPYJJXSA-N
MW413.86 g/mol
LogP3.85
Rot. Bonds2

About 1,3-benzodioxol-2-yl N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]carbamate

1,3-benzodioxol-2-yl N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]carbamate (PubChem CID 68618718) has the molecular formula C22H20ClNO5 and a molecular weight of 413.86 g/mol. Its IUPAC name is 1,3-benzodioxol-2-yl N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]carbamate.

Molecular Properties

Compound Name1,3-benzodioxol-2-yl N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]carbamate
PubChem CID68618718
Molecular FormulaC22H20ClNO5
Molecular Weight413.86 g/mol
Exact Mass413.10
IUPAC Name1,3-benzodioxol-2-yl N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]carbamate
SMILESO=C(N[C@H]1CCC[C@@](O)(C#Cc2cccc(Cl)c2)C1)OC1Oc2ccccc2O1
InChIInChI=1S/C22H20ClNO5/c23-16-6-3-5-15(13-16)10-12-22(26)11-4-7-17(14-22)24-20(25)29-21-27-18-8-1-2-9-19(18)28-21/h1-3,5-6,8-9,13,17,21,26H,4,7,11,14H2,(H,24,25)/t17-,22+/m0/s1
InChIKeyJAUXTGQSSYUJMO-HTAPYJJXSA-N
XLogP3.85
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,2-oxazol-5-yl N-[(1R,3R)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]carbamate
CID 68618684
(5-methylpyrazin-2-yl) N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]carbamate
CID 68619248
N-[(1S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-fluorobenzamide
CID 91256889
N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-4-methylbenzamide
CID 11960231
N-[(1S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-4-(dimethylamino)benzamide
CID 90769703
N-[(1S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-1,2-oxazole-5-carboxamide
CID 91073018
N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-(2-phenylmethoxyethoxy)acetamide
CID 66869398
N-[(1R)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]pyridine-3-carboxamide
CID 91160033
N-[(1R,3R)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-6-methylpyridine-2-carboxamide
CID 66869412
N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-methylpyridine-3-carboxamide
CID 66869418
N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 142763691
ethyl N-[(1S,3R)-3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]carbamate
CID 25257612

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-2-yl N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]carbamate?
The IUPAC name of 1,3-benzodioxol-2-yl N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]carbamate (CID 68618718) is 1,3-benzodioxol-2-yl N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]carbamate.
What is the SMILES notation for 1,3-benzodioxol-2-yl N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]carbamate?
The canonical SMILES for 1,3-benzodioxol-2-yl N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]carbamate is O=C(N[C@H]1CCC[C@@](O)(C#Cc2cccc(Cl)c2)C1)OC1Oc2ccccc2O1.
What is the InChIKey of 1,3-benzodioxol-2-yl N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]carbamate?
The InChIKey is JAUXTGQSSYUJMO-HTAPYJJXSA-N. The full InChI is InChI=1S/C22H20ClNO5/c23-16-6-3-5-15(13-16)10-12-22(26)11-4-7-17(14-22)24-20(25)29-21-27-18-8-1-2-9-19(18)28-21/h1-3,5-6,8-9,13,17,21,26H,4,7,11,14H2,(H,24,25)/t17-,22+/m0/s1.
What are the key properties of 1,3-benzodioxol-2-yl N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]carbamate?
1,3-benzodioxol-2-yl N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]carbamate has a molecular weight of 413.86 g/mol, XLogP of 3.85, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-2-yl N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]carbamate is sourced from PubChem (CID 68618718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).