(1R,2S,4S)-N-[(2S)-1-(3,4-dimethoxyphenyl)propan-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C19H25NO3 — CID 124606360

IUPAC(1R,2S,4S)-N-[(2S)-1-(3,4-dimethoxyphenyl)propan-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCOc1ccc(C[C@H](C)NC(=O)[C@H]2C[C@H]3C=C[C@H]2C3)cc1OC
InChIInChI=1S/C19H25NO3/c1-12(8-13-5-7-17(22-2)18(11-13)23-3)20-19(21)16-10-14-4-6-15(16)9-14/h4-7,11-12,14-16H,8-10H2,1-3H3,(H,20,21)/t12-,14-,15-,16-/m0/s1
InChIKeyRFLRBSUOTODWIC-TUUVXOQKSA-N
MW315.41 g/mol
LogP2.96
Rot. Bonds6

About (1R,2S,4S)-N-[(2S)-1-(3,4-dimethoxyphenyl)propan-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

(1R,2S,4S)-N-[(2S)-1-(3,4-dimethoxyphenyl)propan-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 124606360) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is (1R,2S,4S)-N-[(2S)-1-(3,4-dimethoxyphenyl)propan-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,4S)-N-[(2S)-1-(3,4-dimethoxyphenyl)propan-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID124606360
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Name(1R,2S,4S)-N-[(2S)-1-(3,4-dimethoxyphenyl)propan-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCOc1ccc(C[C@H](C)NC(=O)[C@H]2C[C@H]3C=C[C@H]2C3)cc1OC
InChIInChI=1S/C19H25NO3/c1-12(8-13-5-7-17(22-2)18(11-13)23-3)20-19(21)16-10-14-4-6-15(16)9-14/h4-7,11-12,14-16H,8-10H2,1-3H3,(H,20,21)/t12-,14-,15-,16-/m0/s1
InChIKeyRFLRBSUOTODWIC-TUUVXOQKSA-N
XLogP2.96
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(3,4-dimethoxyphenyl)propan-2-yl]piperidine-2-carboxamide
CID 119319806
N-[1-(3,4-dimethoxyphenyl)propan-2-yl]-2,2-dimethylpropanamide
CID 139749507
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[1-(3,4-dimethoxyphenyl)propan-2-yl]acetamide
CID 119777156
2-(cyclopropylmethylamino)-N-[1-(3,4-dimethoxyphenyl)propan-2-yl]acetamide;hydrochloride
CID 119777153
1-amino-N-[1-(3,4-dimethoxyphenyl)propan-2-yl]cyclopentane-1-carboxamide
CID 119319826
2-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]propanamide
CID 43545329
2-[1-(3,4-dimethoxyphenyl)propan-2-yl]cyclopropane-1-carboxylic acid
CID 83928902
4-amino-N-[1-(3,4-dimethoxyphenyl)propan-2-yl]-3-methoxybutanamide
CID 120591848
trans-(1R,2R)-2-[[(2R)-1-(6-methoxynaphthalen-2-yl)propan-2-yl]carbamoyl]cyclopropane-1-carboxylic acid
CID 167774325
3-amino-N-[1-(3,4-dimethoxyphenyl)propan-2-yl]benzamide
CID 119777160
1-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]propan-2-ol
CID 43499278
N-[(2R)-1-(3,4-dimethoxyphenyl)propan-2-yl]-2-(1H-indol-3-yl)-2-oxoacetamide
CID 38112263

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S)-N-[(2S)-1-(3,4-dimethoxyphenyl)propan-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1R,2S,4S)-N-[(2S)-1-(3,4-dimethoxyphenyl)propan-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 124606360) is (1R,2S,4S)-N-[(2S)-1-(3,4-dimethoxyphenyl)propan-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1R,2S,4S)-N-[(2S)-1-(3,4-dimethoxyphenyl)propan-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1R,2S,4S)-N-[(2S)-1-(3,4-dimethoxyphenyl)propan-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is COc1ccc(C[C@H](C)NC(=O)[C@H]2C[C@H]3C=C[C@H]2C3)cc1OC.
What is the InChIKey of (1R,2S,4S)-N-[(2S)-1-(3,4-dimethoxyphenyl)propan-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is RFLRBSUOTODWIC-TUUVXOQKSA-N. The full InChI is InChI=1S/C19H25NO3/c1-12(8-13-5-7-17(22-2)18(11-13)23-3)20-19(21)16-10-14-4-6-15(16)9-14/h4-7,11-12,14-16H,8-10H2,1-3H3,(H,20,21)/t12-,14-,15-,16-/m0/s1.
What are the key properties of (1R,2S,4S)-N-[(2S)-1-(3,4-dimethoxyphenyl)propan-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1R,2S,4S)-N-[(2S)-1-(3,4-dimethoxyphenyl)propan-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 315.41 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S)-N-[(2S)-1-(3,4-dimethoxyphenyl)propan-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 124606360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).