(1S,2R,3R,4S)-3-[(2S)-2-methylpiperidine-1-carbonyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid

C18H27NO3 — CID 100732138

IUPAC(1S,2R,3R,4S)-3-[(2S)-2-methylpiperidine-1-carbonyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)=C1[C@H]2CC[C@H]1[C@@H](C(=O)N1CCCC[C@@H]1C)[C@@H]2C(=O)O
InChIInChI=1S/C18H27NO3/c1-10(2)14-12-7-8-13(14)16(18(21)22)15(12)17(20)19-9-5-4-6-11(19)3/h11-13,15-16H,4-9H2,1-3H3,(H,21,22)/t11-,12+,13+,15+,16+/m0/s1
InChIKeyGUOHAOSSSNLHLQ-YAYDYNKSSA-N
MW305.42 g/mol
LogP3.08
Rot. Bonds2

About (1S,2R,3R,4S)-3-[(2S)-2-methylpiperidine-1-carbonyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid

(1S,2R,3R,4S)-3-[(2S)-2-methylpiperidine-1-carbonyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 100732138) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is (1S,2R,3R,4S)-3-[(2S)-2-methylpiperidine-1-carbonyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3R,4S)-3-[(2S)-2-methylpiperidine-1-carbonyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID100732138
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name(1S,2R,3R,4S)-3-[(2S)-2-methylpiperidine-1-carbonyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)=C1[C@H]2CC[C@H]1[C@@H](C(=O)N1CCCC[C@@H]1C)[C@@H]2C(=O)O
InChIInChI=1S/C18H27NO3/c1-10(2)14-12-7-8-13(14)16(18(21)22)15(12)17(20)19-9-5-4-6-11(19)3/h11-13,15-16H,4-9H2,1-3H3,(H,21,22)/t11-,12+,13+,15+,16+/m0/s1
InChIKeyGUOHAOSSSNLHLQ-YAYDYNKSSA-N
XLogP3.08
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,3S,4R)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 18556441
(1S,2R,3R,4S)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 100719829
2-(2-methylpiperidine-1-carbonyl)cyclobutane-1-carboxylic acid
CID 120974339
trans-(1R,3R)-2,2-dimethyl-3-[(2S)-2-methylpiperidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 98167469
ethane;1-(2-methylazepan-1-yl)ethanone
CID 143677776
[(1S)-cyclohex-3-en-1-yl]-[(2S)-2-methylpiperidin-1-yl]methanone
CID 40579125
(2S)-2-methylpiperidine-1-carbonyl chloride
CID 45081356
2-hydroxy-1-(2-methylpiperidin-1-yl)propan-1-one
CID 86060636
ethane;1-(2-methylpiperidin-1-yl)ethanone;propane
CID 169253047
2,2-dichloro-1-(2-methylpiperidin-1-yl)ethanone
CID 3528857
[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-(2-methylpyrrolidin-1-yl)methanone
CID 130877423
(2-aminocyclohexyl)-(2-methylpiperidin-1-yl)methanone
CID 62775944

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4S)-3-[(2S)-2-methylpiperidine-1-carbonyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2R,3R,4S)-3-[(2S)-2-methylpiperidine-1-carbonyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid (CID 100732138) is (1S,2R,3R,4S)-3-[(2S)-2-methylpiperidine-1-carbonyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3R,4S)-3-[(2S)-2-methylpiperidine-1-carbonyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2R,3R,4S)-3-[(2S)-2-methylpiperidine-1-carbonyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid is CC(C)=C1[C@H]2CC[C@H]1[C@@H](C(=O)N1CCCC[C@@H]1C)[C@@H]2C(=O)O.
What is the InChIKey of (1S,2R,3R,4S)-3-[(2S)-2-methylpiperidine-1-carbonyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is GUOHAOSSSNLHLQ-YAYDYNKSSA-N. The full InChI is InChI=1S/C18H27NO3/c1-10(2)14-12-7-8-13(14)16(18(21)22)15(12)17(20)19-9-5-4-6-11(19)3/h11-13,15-16H,4-9H2,1-3H3,(H,21,22)/t11-,12+,13+,15+,16+/m0/s1.
What are the key properties of (1S,2R,3R,4S)-3-[(2S)-2-methylpiperidine-1-carbonyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2R,3R,4S)-3-[(2S)-2-methylpiperidine-1-carbonyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 305.42 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4S)-3-[(2S)-2-methylpiperidine-1-carbonyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 100732138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).