prop-2-enyl N-[[1-[3-(cyanomethyl)azetidin-3-yl]piperidin-4-yl]methyl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate

C24H32N4O2 — CID 118292239

IUPACprop-2-enyl N-[[1-[3-(cyanomethyl)azetidin-3-yl]piperidin-4-yl]methyl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate
SMILESC=CCOC(=O)N(CC1CCN(C2(CC#N)CNC2)CC1)[C@@H]1C[C@H]1c1ccccc1
InChIInChI=1S/C24H32N4O2/c1-2-14-30-23(29)28(22-15-21(22)20-6-4-3-5-7-20)16-19-8-12-27(13-9-19)24(10-11-25)17-26-18-24/h2-7,19,21-22,26H,1,8-10,12-18H2/t21-,22+/m0/s1
InChIKeyJZXVPIGKFJFXDA-FCHUYYIVSA-N
MW408.55 g/mol
LogP3.13
Rot. Bonds8

About prop-2-enyl N-[[1-[3-(cyanomethyl)azetidin-3-yl]piperidin-4-yl]methyl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate

prop-2-enyl N-[[1-[3-(cyanomethyl)azetidin-3-yl]piperidin-4-yl]methyl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate (PubChem CID 118292239) has the molecular formula C24H32N4O2 and a molecular weight of 408.55 g/mol. Its IUPAC name is prop-2-enyl N-[[1-[3-(cyanomethyl)azetidin-3-yl]piperidin-4-yl]methyl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[[1-[3-(cyanomethyl)azetidin-3-yl]piperidin-4-yl]methyl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate
PubChem CID118292239
Molecular FormulaC24H32N4O2
Molecular Weight408.55 g/mol
Exact Mass408.25
IUPAC Nameprop-2-enyl N-[[1-[3-(cyanomethyl)azetidin-3-yl]piperidin-4-yl]methyl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate
SMILESC=CCOC(=O)N(CC1CCN(C2(CC#N)CNC2)CC1)[C@@H]1C[C@H]1c1ccccc1
InChIInChI=1S/C24H32N4O2/c1-2-14-30-23(29)28(22-15-21(22)20-6-4-3-5-7-20)16-19-8-12-27(13-9-19)24(10-11-25)17-26-18-24/h2-7,19,21-22,26H,1,8-10,12-18H2/t21-,22+/m0/s1
InChIKeyJZXVPIGKFJFXDA-FCHUYYIVSA-N
XLogP3.13
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[[1-[3-(cyanomethyl)azetidin-3-yl]piperidin-4-yl]methyl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate?
The IUPAC name of prop-2-enyl N-[[1-[3-(cyanomethyl)azetidin-3-yl]piperidin-4-yl]methyl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate (CID 118292239) is prop-2-enyl N-[[1-[3-(cyanomethyl)azetidin-3-yl]piperidin-4-yl]methyl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate.
What is the SMILES notation for prop-2-enyl N-[[1-[3-(cyanomethyl)azetidin-3-yl]piperidin-4-yl]methyl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate?
The canonical SMILES for prop-2-enyl N-[[1-[3-(cyanomethyl)azetidin-3-yl]piperidin-4-yl]methyl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate is C=CCOC(=O)N(CC1CCN(C2(CC#N)CNC2)CC1)[C@@H]1C[C@H]1c1ccccc1.
What is the InChIKey of prop-2-enyl N-[[1-[3-(cyanomethyl)azetidin-3-yl]piperidin-4-yl]methyl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate?
The InChIKey is JZXVPIGKFJFXDA-FCHUYYIVSA-N. The full InChI is InChI=1S/C24H32N4O2/c1-2-14-30-23(29)28(22-15-21(22)20-6-4-3-5-7-20)16-19-8-12-27(13-9-19)24(10-11-25)17-26-18-24/h2-7,19,21-22,26H,1,8-10,12-18H2/t21-,22+/m0/s1.
What are the key properties of prop-2-enyl N-[[1-[3-(cyanomethyl)azetidin-3-yl]piperidin-4-yl]methyl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate?
prop-2-enyl N-[[1-[3-(cyanomethyl)azetidin-3-yl]piperidin-4-yl]methyl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate has a molecular weight of 408.55 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[[1-[3-(cyanomethyl)azetidin-3-yl]piperidin-4-yl]methyl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate is sourced from PubChem (CID 118292239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).