benzyl N-[(2S)-1-(4,4-difluoropiperidin-1-yl)-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate

C22H29F2N3O4 — CID 71459383

IUPACbenzyl N-[(2S)-1-(4,4-difluoropiperidin-1-yl)-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate
SMILESC=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC(F)(F)CC1
InChIInChI=1S/C22H29F2N3O4/c1-2-19(28)25-13-7-6-10-18(20(29)27-14-11-22(23,24)12-15-27)26-21(30)31-16-17-8-4-3-5-9-17/h2-5,8-9,18H,1,6-7,10-16H2,(H,25,28)(H,26,30)/t18-/m0/s1
InChIKeyKUXSHWPWVWCPLO-SFHVURJKSA-N
MW437.49 g/mol
LogP3.01
Rot. Bonds10

About benzyl N-[(2S)-1-(4,4-difluoropiperidin-1-yl)-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate

benzyl N-[(2S)-1-(4,4-difluoropiperidin-1-yl)-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate (PubChem CID 71459383) has the molecular formula C22H29F2N3O4 and a molecular weight of 437.49 g/mol. Its IUPAC name is benzyl N-[(2S)-1-(4,4-difluoropiperidin-1-yl)-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-(4,4-difluoropiperidin-1-yl)-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate
PubChem CID71459383
Molecular FormulaC22H29F2N3O4
Molecular Weight437.49 g/mol
Exact Mass437.21
IUPAC Namebenzyl N-[(2S)-1-(4,4-difluoropiperidin-1-yl)-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate
SMILESC=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC(F)(F)CC1
InChIInChI=1S/C22H29F2N3O4/c1-2-19(28)25-13-7-6-10-18(20(29)27-14-11-22(23,24)12-15-27)26-21(30)31-16-17-8-4-3-5-9-17/h2-5,8-9,18H,1,6-7,10-16H2,(H,25,28)(H,26,30)/t18-/m0/s1
InChIKeyKUXSHWPWVWCPLO-SFHVURJKSA-N
XLogP3.01
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

benzyl N-[(2S)-1-oxo-1-piperidin-1-yl-6-(prop-2-enoylamino)hexan-2-yl]carbamate
CID 71459380
benzyl N-[1-[4-(2-chlorophenyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate
CID 78074666
benzyl N-[(2S)-1-oxo-6-(prop-2-enoylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)hexan-2-yl]carbamate
CID 71459386
benzyl N-[(2S)-1-[4-(benzenesulfonylmethyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate
CID 153299590
benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]carbamate
CID 86596623
(2S)-6-[[(4S)-4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 102295934
benzyl N-[(2R)-1-(4-benzylpiperidin-1-yl)-6-(3,3-dimethylbutanoylamino)-1-oxohexan-2-yl]carbamate
CID 93095595
4-oxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutanoic acid
CID 156690866
(3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-piperidin-1-ylbutanoic acid
CID 70003305
benzyl N-[(2S)-1-hydrazinyl-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 92526851
benzyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(prop-2-enylamino)hexan-2-yl]carbamate
CID 18638352
benzyl N-[1-[[1-(2-aminoethylamino)-6-[2,6-bis(phenylmethoxycarbonylamino)hexanoylamino]-1-oxohexan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 141217073

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-(4,4-difluoropiperidin-1-yl)-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-(4,4-difluoropiperidin-1-yl)-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate (CID 71459383) is benzyl N-[(2S)-1-(4,4-difluoropiperidin-1-yl)-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-(4,4-difluoropiperidin-1-yl)-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-(4,4-difluoropiperidin-1-yl)-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate is C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC(F)(F)CC1.
What is the InChIKey of benzyl N-[(2S)-1-(4,4-difluoropiperidin-1-yl)-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate?
The InChIKey is KUXSHWPWVWCPLO-SFHVURJKSA-N. The full InChI is InChI=1S/C22H29F2N3O4/c1-2-19(28)25-13-7-6-10-18(20(29)27-14-11-22(23,24)12-15-27)26-21(30)31-16-17-8-4-3-5-9-17/h2-5,8-9,18H,1,6-7,10-16H2,(H,25,28)(H,26,30)/t18-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-(4,4-difluoropiperidin-1-yl)-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate?
benzyl N-[(2S)-1-(4,4-difluoropiperidin-1-yl)-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate has a molecular weight of 437.49 g/mol, XLogP of 3.01, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-(4,4-difluoropiperidin-1-yl)-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate is sourced from PubChem (CID 71459383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).