tert-butyl N-[(3S,5S)-5-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-3-yl]carbamate

C13H24N4O4 — CID 167222024

IUPACtert-butyl N-[(3S,5S)-5-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-3-yl]carbamate
SMILESC[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)OC(C)(C)C)CN1)C(N)=O
InChIInChI=1S/C13H24N4O4/c1-7(10(14)18)16-11(19)9-5-8(6-15-9)17-12(20)21-13(2,3)4/h7-9,15H,5-6H2,1-4H3,(H2,14,18)(H,16,19)(H,17,20)/t7-,8-,9-/m0/s1
InChIKeyXZJVAXNOUSUYLE-CIUDSAMLSA-N
MW300.36 g/mol
LogP-0.77
Rot. Bonds4

About tert-butyl N-[(3S,5S)-5-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S,5S)-5-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-3-yl]carbamate (PubChem CID 167222024) has the molecular formula C13H24N4O4 and a molecular weight of 300.36 g/mol. Its IUPAC name is tert-butyl N-[(3S,5S)-5-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,5S)-5-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-3-yl]carbamate
PubChem CID167222024
Molecular FormulaC13H24N4O4
Molecular Weight300.36 g/mol
Exact Mass300.18
IUPAC Nametert-butyl N-[(3S,5S)-5-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-3-yl]carbamate
SMILESC[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)OC(C)(C)C)CN1)C(N)=O
InChIInChI=1S/C13H24N4O4/c1-7(10(14)18)16-11(19)9-5-8(6-15-9)17-12(20)21-13(2,3)4/h7-9,15H,5-6H2,1-4H3,(H2,14,18)(H,16,19)(H,17,20)/t7-,8-,9-/m0/s1
InChIKeyXZJVAXNOUSUYLE-CIUDSAMLSA-N
XLogP-0.77
TPSA122.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 5-0.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(3S,5S)-5-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-3-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-amino-1-oxopropan-2-yl]carbamate
CID 7015295
tert-butyl (2S)-2-[[(2S,4S)-4-hydroxypyrrolidine-2-carbonyl]amino]propanoate
CID 165351513
4-[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pyrrolidine-2-carboxylic acid
CID 139425859
(2R,4S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide;hydrochloride
CID 130637003
methyl (2S)-2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]amino]propanoate
CID 80560632
(2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-2-carboxylic acid
CID 146082538
tert-butyl N-[(2S)-1-amino-1-oxopropan-2-yl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 160991671
tert-butyl N-[(3S,7S)-5-hydroxy-7-methylazepan-3-yl]carbamate
CID 155190179
methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-2-carboxylate
CID 22362314
tert-butyl N-[(3S)-5-fluoropiperidin-3-yl]carbamate
CID 129241023
tert-butyl N-[(1S)-3-carbamothioylcyclopentyl]carbamate
CID 59028671
tert-butyl N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 7410696

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,5S)-5-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,5S)-5-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-3-yl]carbamate (CID 167222024) is tert-butyl N-[(3S,5S)-5-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,5S)-5-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,5S)-5-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-3-yl]carbamate is C[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)OC(C)(C)C)CN1)C(N)=O.
What is the InChIKey of tert-butyl N-[(3S,5S)-5-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-3-yl]carbamate?
The InChIKey is XZJVAXNOUSUYLE-CIUDSAMLSA-N. The full InChI is InChI=1S/C13H24N4O4/c1-7(10(14)18)16-11(19)9-5-8(6-15-9)17-12(20)21-13(2,3)4/h7-9,15H,5-6H2,1-4H3,(H2,14,18)(H,16,19)(H,17,20)/t7-,8-,9-/m0/s1.
What are the key properties of tert-butyl N-[(3S,5S)-5-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S,5S)-5-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-3-yl]carbamate has a molecular weight of 300.36 g/mol, XLogP of -0.77, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,5S)-5-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 167222024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).