tert-butyl (2S)-3-methyl-2-(pyrrolidine-3-carbonylamino)butanoate

C14H26N2O3 — CID 175766153

IUPACtert-butyl (2S)-3-methyl-2-(pyrrolidine-3-carbonylamino)butanoate
SMILESCC(C)[C@H](NC(=O)C1CCNC1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H26N2O3/c1-9(2)11(13(18)19-14(3,4)5)16-12(17)10-6-7-15-8-10/h9-11,15H,6-8H2,1-5H3,(H,16,17)/t10?,11-/m0/s1
InChIKeyKKOQPILIMWVRQL-DTIOYNMSSA-N
MW270.37 g/mol
LogP1.08
Rot. Bonds4

About tert-butyl (2S)-3-methyl-2-(pyrrolidine-3-carbonylamino)butanoate

tert-butyl (2S)-3-methyl-2-(pyrrolidine-3-carbonylamino)butanoate (PubChem CID 175766153) has the molecular formula C14H26N2O3 and a molecular weight of 270.37 g/mol. Its IUPAC name is tert-butyl (2S)-3-methyl-2-(pyrrolidine-3-carbonylamino)butanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-methyl-2-(pyrrolidine-3-carbonylamino)butanoate
PubChem CID175766153
Molecular FormulaC14H26N2O3
Molecular Weight270.37 g/mol
Exact Mass270.19
IUPAC Nametert-butyl (2S)-3-methyl-2-(pyrrolidine-3-carbonylamino)butanoate
SMILESCC(C)[C@H](NC(=O)C1CCNC1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H26N2O3/c1-9(2)11(13(18)19-14(3,4)5)16-12(17)10-6-7-15-8-10/h9-11,15H,6-8H2,1-5H3,(H,16,17)/t10?,11-/m0/s1
InChIKeyKKOQPILIMWVRQL-DTIOYNMSSA-N
XLogP1.08
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-2-(cyclopropanecarbonylamino)-3-methylbutanoate
CID 80707687
(2S)-3-methyl-2-(pyrrolidine-3-carbonylamino)butanoic acid
CID 63006443
tert-butyl (2R)-3-methyl-2-[(1-methylpyrrolidine-3-carbonyl)amino]butanoate
CID 81003648
tert-butyl 2-[[(1R,3S)-3-hydroxycyclohexanecarbonyl]amino]-3-methylbutanoate
CID 69439050
tert-butyl (2S)-3-methyl-2-[[(2S)-piperidine-2-carbonyl]amino]butanoate
CID 11778633
N-(3-methylbutan-2-yl)pyrrolidine-3-carboxamide
CID 63005391
tert-butyl pyrrolidine-3-carboxylate;hydrochloride
CID 86346376
(3R)-N-(1-amino-3-methyl-1-oxobutan-2-yl)piperidine-3-carboxamide
CID 106344996
tert-butyl (2S)-3-methyl-2-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]butanoate
CID 103762213
tert-butyl (2R)-3-methyl-2-[[(2S)-oxolane-2-carbonyl]amino]butanoate
CID 103873195
tert-butyl (2S)-3-methyl-2-[(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]butanoate
CID 80703356
N-(4-methylpent-1-yn-3-yl)pyrrolidine-3-carboxamide
CID 130481480

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-methyl-2-(pyrrolidine-3-carbonylamino)butanoate?
The IUPAC name of tert-butyl (2S)-3-methyl-2-(pyrrolidine-3-carbonylamino)butanoate (CID 175766153) is tert-butyl (2S)-3-methyl-2-(pyrrolidine-3-carbonylamino)butanoate.
What is the SMILES notation for tert-butyl (2S)-3-methyl-2-(pyrrolidine-3-carbonylamino)butanoate?
The canonical SMILES for tert-butyl (2S)-3-methyl-2-(pyrrolidine-3-carbonylamino)butanoate is CC(C)[C@H](NC(=O)C1CCNC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-3-methyl-2-(pyrrolidine-3-carbonylamino)butanoate?
The InChIKey is KKOQPILIMWVRQL-DTIOYNMSSA-N. The full InChI is InChI=1S/C14H26N2O3/c1-9(2)11(13(18)19-14(3,4)5)16-12(17)10-6-7-15-8-10/h9-11,15H,6-8H2,1-5H3,(H,16,17)/t10?,11-/m0/s1.
What are the key properties of tert-butyl (2S)-3-methyl-2-(pyrrolidine-3-carbonylamino)butanoate?
tert-butyl (2S)-3-methyl-2-(pyrrolidine-3-carbonylamino)butanoate has a molecular weight of 270.37 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-methyl-2-(pyrrolidine-3-carbonylamino)butanoate is sourced from PubChem (CID 175766153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).