tert-butyl N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]carbamate

C14H22N2O4 — CID 162695922

IUPACtert-butyl N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]carbamate
SMILESC=CC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H22N2O4/c1-5-11(17)10(8-9-6-7-15-12(9)18)16-13(19)20-14(2,3)4/h5,9-10H,1,6-8H2,2-4H3,(H,15,18)(H,16,19)/t9-,10-/m0/s1
InChIKeyAUJQGRWVVMOMQP-UWVGGRQHSA-N
MW282.34 g/mol
LogP1.16
Rot. Bonds5

About tert-butyl N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]carbamate

tert-butyl N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]carbamate (PubChem CID 162695922) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]carbamate
PubChem CID162695922
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Nametert-butyl N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]carbamate
SMILESC=CC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H22N2O4/c1-5-11(17)10(8-9-6-7-15-12(9)18)16-13(19)20-14(2,3)4/h5,9-10H,1,6-8H2,2-4H3,(H,15,18)(H,16,19)/t9-,10-/m0/s1
InChIKeyAUJQGRWVVMOMQP-UWVGGRQHSA-N
XLogP1.16
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxopyrrolidin-3-yl)propanoate
CID 142046248
2-[[3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoic acid
CID 175458087
tert-butyl N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(1,1,3,3-tetrafluoropropan-2-yloxy)butan-2-yl]carbamate
CID 166170476
tert-butyl N-[1-amino-1-oxo-3-(2-oxopiperidin-3-yl)propan-2-yl]carbamate
CID 167238360
methyl 2-[[3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 175458211
tert-butyl N-[(2S)-3,4,4-trihydroxy-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamate
CID 166936770
[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] benzoate
CID 162695583
(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoic acid
CID 91506525
tert-butyl N-[3-hydroxy-4-(methylamino)-4-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]carbamate
CID 157044319
(2S)-3-[(3S)-2-oxopyrrolidin-3-yl]-2-(prop-2-enoxycarbonylamino)propanoic acid
CID 166000660
tert-butyl N-[(2-oxopyrrolidin-3-yl)methyl]carbamate
CID 105467597
tert-butyl N-[(2S)-4-(1,4-dioxo-3H-phthalazin-2-yl)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamate
CID 11396292

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]carbamate (CID 162695922) is tert-butyl N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]carbamate is C=CC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]carbamate?
The InChIKey is AUJQGRWVVMOMQP-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-5-11(17)10(8-9-6-7-15-12(9)18)16-13(19)20-14(2,3)4/h5,9-10H,1,6-8H2,2-4H3,(H,15,18)(H,16,19)/t9-,10-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]carbamate?
tert-butyl N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]carbamate has a molecular weight of 282.34 g/mol, XLogP of 1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]carbamate is sourced from PubChem (CID 162695922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).