benzyl-[(1S,2S)-2-[benzyl(carboxy)amino]cyclohex-3-en-1-yl]carbamic acid

C22H24N2O4 — CID 122441352

IUPACbenzyl-[(1S,2S)-2-[benzyl(carboxy)amino]cyclohex-3-en-1-yl]carbamic acid
SMILESO=C(O)N(Cc1ccccc1)[C@H]1C=CCC[C@@H]1N(Cc1ccccc1)C(=O)O
InChIInChI=1S/C22H24N2O4/c25-21(26)23(15-17-9-3-1-4-10-17)19-13-7-8-14-20(19)24(22(27)28)16-18-11-5-2-6-12-18/h1-7,9-13,19-20H,8,14-16H2,(H,25,26)(H,27,28)/t19-,20-/m0/s1
InChIKeyGAEQTWQPEGFTPT-PMACEKPBSA-N
MW380.44 g/mol
LogP4.43
Rot. Bonds6

About benzyl-[(1S,2S)-2-[benzyl(carboxy)amino]cyclohex-3-en-1-yl]carbamic acid

benzyl-[(1S,2S)-2-[benzyl(carboxy)amino]cyclohex-3-en-1-yl]carbamic acid (PubChem CID 122441352) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is benzyl-[(1S,2S)-2-[benzyl(carboxy)amino]cyclohex-3-en-1-yl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[(1S,2S)-2-[benzyl(carboxy)amino]cyclohex-3-en-1-yl]carbamic acid
PubChem CID122441352
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Namebenzyl-[(1S,2S)-2-[benzyl(carboxy)amino]cyclohex-3-en-1-yl]carbamic acid
SMILESO=C(O)N(Cc1ccccc1)[C@H]1C=CCC[C@@H]1N(Cc1ccccc1)C(=O)O
InChIInChI=1S/C22H24N2O4/c25-21(26)23(15-17-9-3-1-4-10-17)19-13-7-8-14-20(19)24(22(27)28)16-18-11-5-2-6-12-18/h1-7,9-13,19-20H,8,14-16H2,(H,25,26)(H,27,28)/t19-,20-/m0/s1
InChIKeyGAEQTWQPEGFTPT-PMACEKPBSA-N
XLogP4.43
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2S)-2-aminocyclohexyl]-benzylcarbamic acid
CID 91447786
benzyl(piperidin-4-yl)carbamic acid
CID 54298382
benzyl-[(3S,4R)-3-hydroxyoxan-4-yl]carbamic acid
CID 70664248
N-benzyl-N-cyclopropylprop-2-enamide
CID 43616578
benzyl-[(3S,4R)-3-methoxypiperidin-4-yl]carbamic acid
CID 168862112
N-benzyl-2-chloro-N-cyclohex-2-en-1-ylacetamide
CID 11065293
N-benzyl-2-bromo-N-cyclohex-2-en-1-ylacetamide
CID 10870546
benzyl-[(1R,2R)-2-(piperidin-1-ylmethyl)cyclohexyl]carbamic acid
CID 86616309
benzyl-[(1R,3S)-3-fluorocyclopentyl]carbamic acid
CID 175352896
(E)-N-benzyl-N-cyclohex-2-en-1-yl-3-(4-methoxyphenyl)prop-2-enamide
CID 101484905
benzyl(imidazolidin-4-yl)carbamic acid
CID 175201418
N-benzyl-N-(4-hydroxycyclohexyl)carbamate
CID 91827888

Frequently Asked Questions

What is the IUPAC name of benzyl-[(1S,2S)-2-[benzyl(carboxy)amino]cyclohex-3-en-1-yl]carbamic acid?
The IUPAC name of benzyl-[(1S,2S)-2-[benzyl(carboxy)amino]cyclohex-3-en-1-yl]carbamic acid (CID 122441352) is benzyl-[(1S,2S)-2-[benzyl(carboxy)amino]cyclohex-3-en-1-yl]carbamic acid.
What is the SMILES notation for benzyl-[(1S,2S)-2-[benzyl(carboxy)amino]cyclohex-3-en-1-yl]carbamic acid?
The canonical SMILES for benzyl-[(1S,2S)-2-[benzyl(carboxy)amino]cyclohex-3-en-1-yl]carbamic acid is O=C(O)N(Cc1ccccc1)[C@H]1C=CCC[C@@H]1N(Cc1ccccc1)C(=O)O.
What is the InChIKey of benzyl-[(1S,2S)-2-[benzyl(carboxy)amino]cyclohex-3-en-1-yl]carbamic acid?
The InChIKey is GAEQTWQPEGFTPT-PMACEKPBSA-N. The full InChI is InChI=1S/C22H24N2O4/c25-21(26)23(15-17-9-3-1-4-10-17)19-13-7-8-14-20(19)24(22(27)28)16-18-11-5-2-6-12-18/h1-7,9-13,19-20H,8,14-16H2,(H,25,26)(H,27,28)/t19-,20-/m0/s1.
What are the key properties of benzyl-[(1S,2S)-2-[benzyl(carboxy)amino]cyclohex-3-en-1-yl]carbamic acid?
benzyl-[(1S,2S)-2-[benzyl(carboxy)amino]cyclohex-3-en-1-yl]carbamic acid has a molecular weight of 380.44 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(1S,2S)-2-[benzyl(carboxy)amino]cyclohex-3-en-1-yl]carbamic acid is sourced from PubChem (CID 122441352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).