benzyl (3S,4S)-4-cyclopropyl-3-(diethoxyphosphorylamino)piperidine-1-carboxylate

C20H31N2O5P — CID 101175893

IUPACbenzyl (3S,4S)-4-cyclopropyl-3-(diethoxyphosphorylamino)piperidine-1-carboxylate
SMILESCCOP(=O)(N[C@@H]1CN(C(=O)OCc2ccccc2)CC[C@H]1C1CC1)OCC
InChIInChI=1S/C20H31N2O5P/c1-3-26-28(24,27-4-2)21-19-14-22(13-12-18(19)17-10-11-17)20(23)25-15-16-8-6-5-7-9-16/h5-9,17-19H,3-4,10-15H2,1-2H3,(H,21,24)/t18-,19+/m0/s1
InChIKeyJPEMPGCPBAKNKS-RBUKOAKNSA-N
MW410.45 g/mol
LogP4.19
Rot. Bonds9

About benzyl (3S,4S)-4-cyclopropyl-3-(diethoxyphosphorylamino)piperidine-1-carboxylate

benzyl (3S,4S)-4-cyclopropyl-3-(diethoxyphosphorylamino)piperidine-1-carboxylate (PubChem CID 101175893) has the molecular formula C20H31N2O5P and a molecular weight of 410.45 g/mol. Its IUPAC name is benzyl (3S,4S)-4-cyclopropyl-3-(diethoxyphosphorylamino)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S,4S)-4-cyclopropyl-3-(diethoxyphosphorylamino)piperidine-1-carboxylate
PubChem CID101175893
Molecular FormulaC20H31N2O5P
Molecular Weight410.45 g/mol
Exact Mass410.20
IUPAC Namebenzyl (3S,4S)-4-cyclopropyl-3-(diethoxyphosphorylamino)piperidine-1-carboxylate
SMILESCCOP(=O)(N[C@@H]1CN(C(=O)OCc2ccccc2)CC[C@H]1C1CC1)OCC
InChIInChI=1S/C20H31N2O5P/c1-3-26-28(24,27-4-2)21-19-14-22(13-12-18(19)17-10-11-17)20(23)25-15-16-8-6-5-7-9-16/h5-9,17-19H,3-4,10-15H2,1-2H3,(H,21,24)/t18-,19+/m0/s1
InChIKeyJPEMPGCPBAKNKS-RBUKOAKNSA-N
XLogP4.19
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl (3S,4S)-4-cyclopropyl-3-(diethoxyphosphorylamino)piperidine-1-carboxylate?
The IUPAC name of benzyl (3S,4S)-4-cyclopropyl-3-(diethoxyphosphorylamino)piperidine-1-carboxylate (CID 101175893) is benzyl (3S,4S)-4-cyclopropyl-3-(diethoxyphosphorylamino)piperidine-1-carboxylate.
What is the SMILES notation for benzyl (3S,4S)-4-cyclopropyl-3-(diethoxyphosphorylamino)piperidine-1-carboxylate?
The canonical SMILES for benzyl (3S,4S)-4-cyclopropyl-3-(diethoxyphosphorylamino)piperidine-1-carboxylate is CCOP(=O)(N[C@@H]1CN(C(=O)OCc2ccccc2)CC[C@H]1C1CC1)OCC.
What is the InChIKey of benzyl (3S,4S)-4-cyclopropyl-3-(diethoxyphosphorylamino)piperidine-1-carboxylate?
The InChIKey is JPEMPGCPBAKNKS-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H31N2O5P/c1-3-26-28(24,27-4-2)21-19-14-22(13-12-18(19)17-10-11-17)20(23)25-15-16-8-6-5-7-9-16/h5-9,17-19H,3-4,10-15H2,1-2H3,(H,21,24)/t18-,19+/m0/s1.
What are the key properties of benzyl (3S,4S)-4-cyclopropyl-3-(diethoxyphosphorylamino)piperidine-1-carboxylate?
benzyl (3S,4S)-4-cyclopropyl-3-(diethoxyphosphorylamino)piperidine-1-carboxylate has a molecular weight of 410.45 g/mol, XLogP of 4.19, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,4S)-4-cyclopropyl-3-(diethoxyphosphorylamino)piperidine-1-carboxylate is sourced from PubChem (CID 101175893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).