(1S,2S,3S,4R)-3-[(3,4-dimethoxyphenyl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylate

C18H22NO5- — CID 11922455

IUPAC(1S,2S,3S,4R)-3-[(3,4-dimethoxyphenyl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCOc1ccc(CNC(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)[O-])cc1OC
InChIInChI=1S/C18H23NO5/c1-23-13-6-3-10(7-14(13)24-2)9-19-17(20)15-11-4-5-12(8-11)16(15)18(21)22/h3,6-7,11-12,15-16H,4-5,8-9H2,1-2H3,(H,19,20)(H,21,22)/p-1/t11-,12+,15+,16+/m1/s1
InChIKeyABUSQQFGRLHBSD-KNPMLCFXSA-M
MW332.38 g/mol
LogP0.73
Rot. Bonds6

About (1S,2S,3S,4R)-3-[(3,4-dimethoxyphenyl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylate

(1S,2S,3S,4R)-3-[(3,4-dimethoxyphenyl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 11922455) has the molecular formula C18H22NO5- and a molecular weight of 332.38 g/mol. Its IUPAC name is (1S,2S,3S,4R)-3-[(3,4-dimethoxyphenyl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name(1S,2S,3S,4R)-3-[(3,4-dimethoxyphenyl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID11922455
Molecular FormulaC18H22NO5-
Molecular Weight332.38 g/mol
Exact Mass332.15
IUPAC Name(1S,2S,3S,4R)-3-[(3,4-dimethoxyphenyl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCOc1ccc(CNC(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)[O-])cc1OC
InChIInChI=1S/C18H23NO5/c1-23-13-6-3-10(7-14(13)24-2)9-19-17(20)15-11-4-5-12(8-11)16(15)18(21)22/h3,6-7,11-12,15-16H,4-5,8-9H2,1-2H3,(H,19,20)(H,21,22)/p-1/t11-,12+,15+,16+/m1/s1
InChIKeyABUSQQFGRLHBSD-KNPMLCFXSA-M
XLogP0.73
TPSA87.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,2S,3S,4R)-3-[(3,4-dimethoxyphenyl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

(1S,2S,3S,4S)-3-[(3,4-dimethoxyphenyl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557910
trans-(1S,2S)-2-[(3,4-dimethoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylate
CID 6957823
N-[(3,4-dimethoxyphenyl)methyl]-2-iodocyclopropane-1-carboxamide
CID 78158837
(1R,2S,3S,4S)-3-(benzylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 11859332
3-amino-N-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119774714
1-N-[(3,4-dimethoxyphenyl)methyl]-2-N-propylcyclopropane-1,2-dicarboxamide
CID 109130474
4-N-cyclopropyl-1-N-[(3,4-dimethoxyphenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 109144703
(1R,2S,3S,4R)-3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18389048
1-N-cyclohexyl-2-N-[(3,4-dimethoxyphenyl)methyl]cyclopropane-1,2-dicarboxamide
CID 109132413
3-[(3,4-dimethoxyphenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6470067
sodium (1S,2S,3R,4R)-3-(thiophen-3-ylmethylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 166286319
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]cyclopropanecarboxamide
CID 9325326

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R)-3-[(3,4-dimethoxyphenyl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of (1S,2S,3S,4R)-3-[(3,4-dimethoxyphenyl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylate (CID 11922455) is (1S,2S,3S,4R)-3-[(3,4-dimethoxyphenyl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for (1S,2S,3S,4R)-3-[(3,4-dimethoxyphenyl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for (1S,2S,3S,4R)-3-[(3,4-dimethoxyphenyl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylate is COc1ccc(CNC(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)[O-])cc1OC.
What is the InChIKey of (1S,2S,3S,4R)-3-[(3,4-dimethoxyphenyl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is ABUSQQFGRLHBSD-KNPMLCFXSA-M. The full InChI is InChI=1S/C18H23NO5/c1-23-13-6-3-10(7-14(13)24-2)9-19-17(20)15-11-4-5-12(8-11)16(15)18(21)22/h3,6-7,11-12,15-16H,4-5,8-9H2,1-2H3,(H,19,20)(H,21,22)/p-1/t11-,12+,15+,16+/m1/s1.
What are the key properties of (1S,2S,3S,4R)-3-[(3,4-dimethoxyphenyl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylate?
(1S,2S,3S,4R)-3-[(3,4-dimethoxyphenyl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 332.38 g/mol, XLogP of 0.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R)-3-[(3,4-dimethoxyphenyl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 11922455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).