(1S,5R,6R)-3-N-(4-chlorophenyl)-6-N-(cyclopropylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide

C18H22ClN3O3 — CID 133140838

IUPAC(1S,5R,6R)-3-N-(4-chlorophenyl)-6-N-(cyclopropylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
SMILESO=C(NCC1CC1)[C@@H]1C[C@H]2CN(C(=O)Nc3ccc(Cl)cc3)C[C@@H]1O2
InChIInChI=1S/C18H22ClN3O3/c19-12-3-5-13(6-4-12)21-18(24)22-9-14-7-15(16(10-22)25-14)17(23)20-8-11-1-2-11/h3-6,11,14-16H,1-2,7-10H2,(H,20,23)(H,21,24)/t14-,15+,16-/m0/s1
InChIKeyDKVGMGHZWJMNHG-XHSDSOJGSA-N
MW363.85 g/mol
LogP2.49
Rot. Bonds4

About (1S,5R,6R)-3-N-(4-chlorophenyl)-6-N-(cyclopropylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide

(1S,5R,6R)-3-N-(4-chlorophenyl)-6-N-(cyclopropylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide (PubChem CID 133140838) has the molecular formula C18H22ClN3O3 and a molecular weight of 363.85 g/mol. Its IUPAC name is (1S,5R,6R)-3-N-(4-chlorophenyl)-6-N-(cyclopropylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide.

Molecular Properties

Compound Name(1S,5R,6R)-3-N-(4-chlorophenyl)-6-N-(cyclopropylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
PubChem CID133140838
Molecular FormulaC18H22ClN3O3
Molecular Weight363.85 g/mol
Exact Mass363.13
IUPAC Name(1S,5R,6R)-3-N-(4-chlorophenyl)-6-N-(cyclopropylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
SMILESO=C(NCC1CC1)[C@@H]1C[C@H]2CN(C(=O)Nc3ccc(Cl)cc3)C[C@@H]1O2
InChIInChI=1S/C18H22ClN3O3/c19-12-3-5-13(6-4-12)21-18(24)22-9-14-7-15(16(10-22)25-14)17(23)20-8-11-1-2-11/h3-6,11,14-16H,1-2,7-10H2,(H,20,23)(H,21,24)/t14-,15+,16-/m0/s1
InChIKeyDKVGMGHZWJMNHG-XHSDSOJGSA-N
XLogP2.49
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,5R,6S)-3-N-(4-fluorophenyl)-6-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
CID 155545034
(1S,5S,6R)-N-(cyclopropylmethyl)-3-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 98779847
N-(cyclopropylmethyl)-3-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 131641103
(1S,5S,6R)-N-(cyclopropylmethyl)-3-(pyridin-2-ylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 98779831
(1S,5R,6S)-3-N-methyl-6-N-phenyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
CID 155547465
(3R,4S)-N-(4-chlorophenyl)-3,4-dihydroxypyrrolidine-1-carboxamide
CID 79411419
(1S,5R,6R)-3-N-(2-chlorophenyl)-6-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
CID 133142330
(3R)-3-amino-N-(4-chlorophenyl)pyrrolidine-1-carboxamide;hydrochloride
CID 165430484
(3R)-N-(4-chlorophenyl)-3-(hydroxymethyl)piperidine-1-carboxamide
CID 9120034
(1S,5R,6R)-6-N-(1,3-benzodioxol-5-yl)-3-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
CID 133142631
(1S,5R,6R)-6-N-(2-methylpropyl)-3-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
CID 133139534
(1S,5S,6S)-3-benzyl-N-phenyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 98780108

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R)-3-N-(4-chlorophenyl)-6-N-(cyclopropylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide?
The IUPAC name of (1S,5R,6R)-3-N-(4-chlorophenyl)-6-N-(cyclopropylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide (CID 133140838) is (1S,5R,6R)-3-N-(4-chlorophenyl)-6-N-(cyclopropylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide.
What is the SMILES notation for (1S,5R,6R)-3-N-(4-chlorophenyl)-6-N-(cyclopropylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide?
The canonical SMILES for (1S,5R,6R)-3-N-(4-chlorophenyl)-6-N-(cyclopropylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide is O=C(NCC1CC1)[C@@H]1C[C@H]2CN(C(=O)Nc3ccc(Cl)cc3)C[C@@H]1O2.
What is the InChIKey of (1S,5R,6R)-3-N-(4-chlorophenyl)-6-N-(cyclopropylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide?
The InChIKey is DKVGMGHZWJMNHG-XHSDSOJGSA-N. The full InChI is InChI=1S/C18H22ClN3O3/c19-12-3-5-13(6-4-12)21-18(24)22-9-14-7-15(16(10-22)25-14)17(23)20-8-11-1-2-11/h3-6,11,14-16H,1-2,7-10H2,(H,20,23)(H,21,24)/t14-,15+,16-/m0/s1.
What are the key properties of (1S,5R,6R)-3-N-(4-chlorophenyl)-6-N-(cyclopropylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide?
(1S,5R,6R)-3-N-(4-chlorophenyl)-6-N-(cyclopropylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide has a molecular weight of 363.85 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R)-3-N-(4-chlorophenyl)-6-N-(cyclopropylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide is sourced from PubChem (CID 133140838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).