carbamic acid;(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid

C15H24F3N3O7 — CID 159085732

IUPACcarbamic acid;(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)O)CN1CC(C(F)(F)F)CC1=O.NC(=O)O
InChIInChI=1S/C14H21F3N2O5.CH3NO2/c1-13(2,3)24-12(23)18-9(5-11(21)22)7-19-6-8(4-10(19)20)14(15,16)17;2-1(3)4/h8-9H,4-7H2,1-3H3,(H,18,23)(H,21,22);2H2,(H,3,4)/t8?,9-;/m0./s1
InChIKeyKBKQLTGQQSGHMJ-MTFPJWTKSA-N
MW415.37 g/mol
LogP1.39
Rot. Bonds5

About carbamic acid;(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid

carbamic acid;(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid (PubChem CID 159085732) has the molecular formula C15H24F3N3O7 and a molecular weight of 415.37 g/mol. Its IUPAC name is carbamic acid;(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid.

Molecular Properties

Compound Namecarbamic acid;(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid
PubChem CID159085732
Molecular FormulaC15H24F3N3O7
Molecular Weight415.37 g/mol
Exact Mass415.16
IUPAC Namecarbamic acid;(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)O)CN1CC(C(F)(F)F)CC1=O.NC(=O)O
InChIInChI=1S/C14H21F3N2O5.CH3NO2/c1-13(2,3)24-12(23)18-9(5-11(21)22)7-19-6-8(4-10(19)20)14(15,16)17;2-1(3)4/h8-9H,4-7H2,1-3H3,(H,18,23)(H,21,22);2H2,(H,3,4)/t8?,9-;/m0./s1
InChIKeyKBKQLTGQQSGHMJ-MTFPJWTKSA-N
XLogP1.39
TPSA159.26 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.37
LogP ≤ 51.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

rac-(3R,4R)-4-amino-1-((tert-butoxy)carbonyl)pyrrolidine-3-carboxylic acid
CID 44272289
(3R,4R)-4-Amino-1-(tert-butoxycarbonyl)pyrrolidine-3-carboxylic acid
CID 492445
4-Amino-1-(tert-butoxycarbonyl)pyrrolidine-3-carboxylic acid
CID 503252
(3S,4R)-4-Amino-1-(tert-butoxycarbonyl)pyrrolidine-3-carboxylic acid
CID 40461050
4-({[(Tert-butoxy)carbonyl]amino}methyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 138046196
(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxylic acid
CID 162402427
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]butanoic acid
CID 66969581
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid
CID 66969683
tert-butyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]butanoate
CID 66969938
(3S)-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]hexanoic acid
CID 66969939
3,3-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]ethyl]butanoic acid
CID 66969940
(3S)-4-[(3S)-3-fluoropyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 68431805

Frequently Asked Questions

What is the IUPAC name of carbamic acid;(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid?
The IUPAC name of carbamic acid;(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid (CID 159085732) is carbamic acid;(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid.
What is the SMILES notation for carbamic acid;(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid?
The canonical SMILES for carbamic acid;(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid is CC(C)(C)OC(=O)N[C@@H](CC(=O)O)CN1CC(C(F)(F)F)CC1=O.NC(=O)O.
What is the InChIKey of carbamic acid;(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid?
The InChIKey is KBKQLTGQQSGHMJ-MTFPJWTKSA-N. The full InChI is InChI=1S/C14H21F3N2O5.CH3NO2/c1-13(2,3)24-12(23)18-9(5-11(21)22)7-19-6-8(4-10(19)20)14(15,16)17;2-1(3)4/h8-9H,4-7H2,1-3H3,(H,18,23)(H,21,22);2H2,(H,3,4)/t8?,9-;/m0./s1.
What are the key properties of carbamic acid;(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid?
carbamic acid;(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid has a molecular weight of 415.37 g/mol, XLogP of 1.39, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbamic acid;(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 159085732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).