1-[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidine-3-carboxylic acid

C23H25N3O6 — CID 10741700

IUPAC1-[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidine-3-carboxylic acid
SMILESO=C(/N=C(/NC(=O)OCc1ccccc1)N1CCCC(C(=O)O)C1)OCc1ccccc1
InChIInChI=1S/C23H25N3O6/c27-20(28)19-12-7-13-26(14-19)21(24-22(29)31-15-17-8-3-1-4-9-17)25-23(30)32-16-18-10-5-2-6-11-18/h1-6,8-11,19H,7,12-16H2,(H,27,28)(H,24,25,29,30)
InChIKeyHSKQYQNBVFLQTN-UHFFFAOYSA-N
MW439.47 g/mol
LogP3.40
Rot. Bonds5

About 1-[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidine-3-carboxylic acid

1-[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidine-3-carboxylic acid (PubChem CID 10741700) has the molecular formula C23H25N3O6 and a molecular weight of 439.47 g/mol. Its IUPAC name is 1-[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidine-3-carboxylic acid
PubChem CID10741700
Molecular FormulaC23H25N3O6
Molecular Weight439.47 g/mol
Exact Mass439.17
IUPAC Name1-[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidine-3-carboxylic acid
SMILESO=C(/N=C(/NC(=O)OCc1ccccc1)N1CCCC(C(=O)O)C1)OCc1ccccc1
InChIInChI=1S/C23H25N3O6/c27-20(28)19-12-7-13-26(14-19)21(24-22(29)31-15-17-8-3-1-4-9-17)25-23(30)32-16-18-10-5-2-6-11-18/h1-6,8-11,19H,7,12-16H2,(H,27,28)(H,24,25,29,30)
InChIKeyHSKQYQNBVFLQTN-UHFFFAOYSA-N
XLogP3.40
TPSA117.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

benzyl (3R)-3-[[1-[N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-3-yl]methyl]-4-oxo-1-(piperidine-1-carbonyl)azetidine-2-carboxylate
CID 91243861
benzyl (3R)-3-[[1-[(E)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-3-yl]methyl]-4-oxo-1-(piperazine-1-carbonyl)azetidine-2-carboxylate
CID 59869886
benzyl (NE)-N-[[3-[(2S)-2-[[2-[(3S)-3-(benzylsulfonylamino)-2-oxoazepan-1-yl]acetyl]amino]-3-hydroxypropyl]piperidin-1-yl]-(phenylmethoxycarbonylamino)methylidene]carbamate
CID 15431804
1-(2-phenylmethoxyethylcarbamoyl)piperidine-3-carboxylic acid
CID 122004851
tert-butyl N-[1-[N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate
CID 157352337
benzyl (3R)-3-[[1-[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-3-yl]methyl]-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylate
CID 59869833
benzyl (3S)-3-acetylpiperidine-1-carboxylate
CID 86330253
benzyl 3-[2-[1-[(E)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-3-yl]ethyl]-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylate
CID 20715998
1-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyacetyl]piperidine-3-carboxylic acid
CID 22611929
tert-butyl N-[(2S)-1-[[1-[N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 68540477
benzyl 3-[[1-[(E)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-3-yl]methyl]-4-oxo-1-[4-(4-phenylbutylsulfonyl)piperazine-1-carbonyl]azetidine-2-carboxylate
CID 20715989
benzyl (3R)-4-amino-3-hydroxyazepane-1-carboxylate
CID 67555799

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidine-3-carboxylic acid (CID 10741700) is 1-[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidine-3-carboxylic acid is O=C(/N=C(/NC(=O)OCc1ccccc1)N1CCCC(C(=O)O)C1)OCc1ccccc1.
What is the InChIKey of 1-[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidine-3-carboxylic acid?
The InChIKey is HSKQYQNBVFLQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O6/c27-20(28)19-12-7-13-26(14-19)21(24-22(29)31-15-17-8-3-1-4-9-17)25-23(30)32-16-18-10-5-2-6-11-18/h1-6,8-11,19H,7,12-16H2,(H,27,28)(H,24,25,29,30).
What are the key properties of 1-[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidine-3-carboxylic acid?
1-[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidine-3-carboxylic acid has a molecular weight of 439.47 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 10741700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).