(1S,2S,4S)-2-benzyl-N-[(4-hydroxyoxan-4-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide

C21H29NO3 — CID 129378345

IUPAC(1S,2S,4S)-2-benzyl-N-[(4-hydroxyoxan-4-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(NCC1(O)CCOCC1)[C@]1(Cc2ccccc2)C[C@H]2CC[C@H]1C2
InChIInChI=1S/C21H29NO3/c23-19(22-15-20(24)8-10-25-11-9-20)21(13-16-4-2-1-3-5-16)14-17-6-7-18(21)12-17/h1-5,17-18,24H,6-15H2,(H,22,23)/t17-,18-,21+/m0/s1
InChIKeyTVWJQGVSCHZZSW-BBTUJRGHSA-N
MW343.47 g/mol
LogP2.69
Rot. Bonds5

About (1S,2S,4S)-2-benzyl-N-[(4-hydroxyoxan-4-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide

(1S,2S,4S)-2-benzyl-N-[(4-hydroxyoxan-4-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 129378345) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is (1S,2S,4S)-2-benzyl-N-[(4-hydroxyoxan-4-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,4S)-2-benzyl-N-[(4-hydroxyoxan-4-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID129378345
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Name(1S,2S,4S)-2-benzyl-N-[(4-hydroxyoxan-4-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(NCC1(O)CCOCC1)[C@]1(Cc2ccccc2)C[C@H]2CC[C@H]1C2
InChIInChI=1S/C21H29NO3/c23-19(22-15-20(24)8-10-25-11-9-20)21(13-16-4-2-1-3-5-16)14-17-6-7-18(21)12-17/h1-5,17-18,24H,6-15H2,(H,22,23)/t17-,18-,21+/m0/s1
InChIKeyTVWJQGVSCHZZSW-BBTUJRGHSA-N
XLogP2.69
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,2S,4S)-2-benzyl-N-[(4-hydroxyoxan-4-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Related Compounds

(1S,2S,4S)-N-(2-amino-2-oxoethyl)-2-benzylbicyclo[2.2.1]heptane-2-carboxamide
CID 98773407
2-[[(1S,2R,4S)-2-benzylbicyclo[2.2.1]heptane-2-carbonyl]amino]acetic acid
CID 125134470
(1S,2R,4S)-2-benzylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 98220074
N-[(4-hydroxyoxan-4-yl)methyl]-2-phenylacetamide
CID 79038917
2-benzyl-N-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 71980860
(1S,2S,4S)-2-benzyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 98775630
(2R)-4-[(1S,2S,4S)-2-benzylbicyclo[2.2.1]heptane-2-carbonyl]morpholine-2-carboxamide
CID 129378329
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-benzyl-2-bicyclo[2.2.1]heptanyl)methanone
CID 120655774
(1S,2S,4S)-2-[(4-chlorophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98208525
2-benzyl-N-[1-(1,2,4-oxadiazol-3-yl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 132971237
(1S,2R,4S)-2-benzyl-N-[(3R)-2-oxopiperidin-3-yl]bicyclo[2.2.1]heptane-2-carboxamide
CID 129378328
N-[(4-hydroxyoxan-4-yl)methyl]-3-phenylprop-2-ynamide
CID 79488152

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-2-benzyl-N-[(4-hydroxyoxan-4-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,2S,4S)-2-benzyl-N-[(4-hydroxyoxan-4-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide (CID 129378345) is (1S,2S,4S)-2-benzyl-N-[(4-hydroxyoxan-4-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,2S,4S)-2-benzyl-N-[(4-hydroxyoxan-4-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,2S,4S)-2-benzyl-N-[(4-hydroxyoxan-4-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide is O=C(NCC1(O)CCOCC1)[C@]1(Cc2ccccc2)C[C@H]2CC[C@H]1C2.
What is the InChIKey of (1S,2S,4S)-2-benzyl-N-[(4-hydroxyoxan-4-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is TVWJQGVSCHZZSW-BBTUJRGHSA-N. The full InChI is InChI=1S/C21H29NO3/c23-19(22-15-20(24)8-10-25-11-9-20)21(13-16-4-2-1-3-5-16)14-17-6-7-18(21)12-17/h1-5,17-18,24H,6-15H2,(H,22,23)/t17-,18-,21+/m0/s1.
What are the key properties of (1S,2S,4S)-2-benzyl-N-[(4-hydroxyoxan-4-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide?
(1S,2S,4S)-2-benzyl-N-[(4-hydroxyoxan-4-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 343.47 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-2-benzyl-N-[(4-hydroxyoxan-4-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 129378345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).