tert-butyl N-[(2S)-5-oxo-1-phenyl-5-(2-pyrrolidin-1-ylethylamino)pent-3-en-2-yl]carbamate

C22H33N3O3 — CID 69429561

IUPACtert-butyl N-[(2S)-5-oxo-1-phenyl-5-(2-pyrrolidin-1-ylethylamino)pent-3-en-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C=CC(=O)NCCN1CCCC1)Cc1ccccc1
InChIInChI=1S/C22H33N3O3/c1-22(2,3)28-21(27)24-19(17-18-9-5-4-6-10-18)11-12-20(26)23-13-16-25-14-7-8-15-25/h4-6,9-12,19H,7-8,13-17H2,1-3H3,(H,23,26)(H,24,27)/t19-/m1/s1
InChIKeyGKFKZLPKZDAHBX-LJQANCHMSA-N
MW387.52 g/mol
LogP2.89
Rot. Bonds8

About tert-butyl N-[(2S)-5-oxo-1-phenyl-5-(2-pyrrolidin-1-ylethylamino)pent-3-en-2-yl]carbamate

tert-butyl N-[(2S)-5-oxo-1-phenyl-5-(2-pyrrolidin-1-ylethylamino)pent-3-en-2-yl]carbamate (PubChem CID 69429561) has the molecular formula C22H33N3O3 and a molecular weight of 387.52 g/mol. Its IUPAC name is tert-butyl N-[(2S)-5-oxo-1-phenyl-5-(2-pyrrolidin-1-ylethylamino)pent-3-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-5-oxo-1-phenyl-5-(2-pyrrolidin-1-ylethylamino)pent-3-en-2-yl]carbamate
PubChem CID69429561
Molecular FormulaC22H33N3O3
Molecular Weight387.52 g/mol
Exact Mass387.25
IUPAC Nametert-butyl N-[(2S)-5-oxo-1-phenyl-5-(2-pyrrolidin-1-ylethylamino)pent-3-en-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C=CC(=O)NCCN1CCCC1)Cc1ccccc1
InChIInChI=1S/C22H33N3O3/c1-22(2,3)28-21(27)24-19(17-18-9-5-4-6-10-18)11-12-20(26)23-13-16-25-14-7-8-15-25/h4-6,9-12,19H,7-8,13-17H2,1-3H3,(H,23,26)(H,24,27)/t19-/m1/s1
InChIKeyGKFKZLPKZDAHBX-LJQANCHMSA-N
XLogP2.89
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S)-5-oxo-1-phenyl-5-(2-pyrrolidin-1-ylethylamino)pent-3-en-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(4-phenoxyphenyl)carbamoylamino]-5-phenyl-N-(2-pyrrolidin-1-ylethyl)pent-2-enamide
CID 72753695
methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate
CID 69430453
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(3-pyrrolidin-1-ylpropylamino)propan-2-yl]carbamate
CID 69432098
(E)-4-[[4-(4-fluorophenoxy)phenyl]carbamoylamino]-5-phenyl-N-(2-pyrrolidin-1-ylethyl)pent-2-enamide
CID 143047113
tert-butyl N-[(2S,3S,5S)-3-hydroxy-6-methyl-1-phenyl-5-(2-piperidin-1-ylethylcarbamoyl)heptan-2-yl]carbamate
CID 10480081
tert-butyl N-[1-(2-morpholin-4-ylethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 72811822
methyl (2E,4E,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylhepta-2,4-dienoate
CID 10404455
tert-butyl N-benzyl-N-[(2S,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhex-3-en-2-yl]carbamate
CID 91004937
methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylmethoxyphenyl)pent-2-enoate
CID 69415648
tert-butyl N-[(E)-5,5-dibenzyl-6-hydroxy-1-phenylhex-3-en-2-yl]carbamate
CID 15194993
ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pent-2-enoate
CID 10023609
ethyl (E,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-3-enoate
CID 11290535

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-5-oxo-1-phenyl-5-(2-pyrrolidin-1-ylethylamino)pent-3-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-5-oxo-1-phenyl-5-(2-pyrrolidin-1-ylethylamino)pent-3-en-2-yl]carbamate (CID 69429561) is tert-butyl N-[(2S)-5-oxo-1-phenyl-5-(2-pyrrolidin-1-ylethylamino)pent-3-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-5-oxo-1-phenyl-5-(2-pyrrolidin-1-ylethylamino)pent-3-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-5-oxo-1-phenyl-5-(2-pyrrolidin-1-ylethylamino)pent-3-en-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](C=CC(=O)NCCN1CCCC1)Cc1ccccc1.
What is the InChIKey of tert-butyl N-[(2S)-5-oxo-1-phenyl-5-(2-pyrrolidin-1-ylethylamino)pent-3-en-2-yl]carbamate?
The InChIKey is GKFKZLPKZDAHBX-LJQANCHMSA-N. The full InChI is InChI=1S/C22H33N3O3/c1-22(2,3)28-21(27)24-19(17-18-9-5-4-6-10-18)11-12-20(26)23-13-16-25-14-7-8-15-25/h4-6,9-12,19H,7-8,13-17H2,1-3H3,(H,23,26)(H,24,27)/t19-/m1/s1.
What are the key properties of tert-butyl N-[(2S)-5-oxo-1-phenyl-5-(2-pyrrolidin-1-ylethylamino)pent-3-en-2-yl]carbamate?
tert-butyl N-[(2S)-5-oxo-1-phenyl-5-(2-pyrrolidin-1-ylethylamino)pent-3-en-2-yl]carbamate has a molecular weight of 387.52 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-5-oxo-1-phenyl-5-(2-pyrrolidin-1-ylethylamino)pent-3-en-2-yl]carbamate is sourced from PubChem (CID 69429561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).