2-[(1S,5R)-7-(4-chloro-2-methylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid

C17H21ClN2O4 — CID 135093926

IUPAC2-[(1S,5R)-7-(4-chloro-2-methylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid
SMILESCc1cc(Cl)ccc1C(=O)N1C[C@@H]2COC[C@H](C1)N(CC(=O)O)C2
InChIInChI=1S/C17H21ClN2O4/c1-11-4-13(18)2-3-15(11)17(23)20-6-12-5-19(8-16(21)22)14(7-20)10-24-9-12/h2-4,12,14H,5-10H2,1H3,(H,21,22)/t12-,14+/m1/s1
InChIKeyUTIDHWPYGNOAOB-OCCSQVGLSA-N
MW352.82 g/mol
LogP1.51
Rot. Bonds3

About 2-[(1S,5R)-7-(4-chloro-2-methylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid

2-[(1S,5R)-7-(4-chloro-2-methylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid (PubChem CID 135093926) has the molecular formula C17H21ClN2O4 and a molecular weight of 352.82 g/mol. Its IUPAC name is 2-[(1S,5R)-7-(4-chloro-2-methylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,5R)-7-(4-chloro-2-methylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid
PubChem CID135093926
Molecular FormulaC17H21ClN2O4
Molecular Weight352.82 g/mol
Exact Mass352.12
IUPAC Name2-[(1S,5R)-7-(4-chloro-2-methylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid
SMILESCc1cc(Cl)ccc1C(=O)N1C[C@@H]2COC[C@H](C1)N(CC(=O)O)C2
InChIInChI=1S/C17H21ClN2O4/c1-11-4-13(18)2-3-15(11)17(23)20-6-12-5-19(8-16(21)22)14(7-20)10-24-9-12/h2-4,12,14H,5-10H2,1H3,(H,21,22)/t12-,14+/m1/s1
InChIKeyUTIDHWPYGNOAOB-OCCSQVGLSA-N
XLogP1.51
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.82
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1S,5R)-7-(3-hydroxy-4-methylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid
CID 135108417
2-[(1S,5R)-7-(6-chloro-4-methylquinolin-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid
CID 135108849
(4-chloro-2-methylphenyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 113351170
(4-chloro-2-methylphenyl)-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]methanone
CID 102978663
formic acid;2-[(1S,5R)-7-(4-methoxy-1H-indole-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid
CID 171712199
[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(5-chloro-2-methoxyphenyl)methanone
CID 155506207
(4-chloro-2-methylphenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 103781423
2-[(1S,5S)-9-(3-methoxy-4-methylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 135114554
(3-chloro-4-hydroxyphenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
CID 135110010
(3-chlorophenyl)-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone
CID 135103883
(4-aminopiperidin-1-yl)-(4-chloro-2-methylphenyl)methanone
CID 114028051
2-(4-aminophenyl)-1-[(1S,5R)-9-[(4-chlorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone;dihydrochloride
CID 154918358

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R)-7-(4-chloro-2-methylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid?
The IUPAC name of 2-[(1S,5R)-7-(4-chloro-2-methylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid (CID 135093926) is 2-[(1S,5R)-7-(4-chloro-2-methylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid.
What is the SMILES notation for 2-[(1S,5R)-7-(4-chloro-2-methylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid?
The canonical SMILES for 2-[(1S,5R)-7-(4-chloro-2-methylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid is Cc1cc(Cl)ccc1C(=O)N1C[C@@H]2COC[C@H](C1)N(CC(=O)O)C2.
What is the InChIKey of 2-[(1S,5R)-7-(4-chloro-2-methylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid?
The InChIKey is UTIDHWPYGNOAOB-OCCSQVGLSA-N. The full InChI is InChI=1S/C17H21ClN2O4/c1-11-4-13(18)2-3-15(11)17(23)20-6-12-5-19(8-16(21)22)14(7-20)10-24-9-12/h2-4,12,14H,5-10H2,1H3,(H,21,22)/t12-,14+/m1/s1.
What are the key properties of 2-[(1S,5R)-7-(4-chloro-2-methylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid?
2-[(1S,5R)-7-(4-chloro-2-methylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid has a molecular weight of 352.82 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R)-7-(4-chloro-2-methylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid is sourced from PubChem (CID 135093926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).