tert-butyl (2S)-2-(cyclopropanecarbonylamino)-3-methylbutanoate

C13H23NO3 — CID 80707687

IUPACtert-butyl (2S)-2-(cyclopropanecarbonylamino)-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)C1CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO3/c1-8(2)10(12(16)17-13(3,4)5)14-11(15)9-6-7-9/h8-10H,6-7H2,1-5H3,(H,14,15)/t10-/m0/s1
InChIKeyFWJCVPDNKCKQTB-JTQLQIEISA-N
MW241.33 g/mol
LogP1.88
Rot. Bonds4

About tert-butyl (2S)-2-(cyclopropanecarbonylamino)-3-methylbutanoate

tert-butyl (2S)-2-(cyclopropanecarbonylamino)-3-methylbutanoate (PubChem CID 80707687) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is tert-butyl (2S)-2-(cyclopropanecarbonylamino)-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(cyclopropanecarbonylamino)-3-methylbutanoate
PubChem CID80707687
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Nametert-butyl (2S)-2-(cyclopropanecarbonylamino)-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)C1CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO3/c1-8(2)10(12(16)17-13(3,4)5)14-11(15)9-6-7-9/h8-10H,6-7H2,1-5H3,(H,14,15)/t10-/m0/s1
InChIKeyFWJCVPDNKCKQTB-JTQLQIEISA-N
XLogP1.88
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2S)-3-methyl-2-(pyrrolidine-3-carbonylamino)butanoate
CID 175766153
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 (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
tert-butyl (2S)-3-methyl-2-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]butanoate
CID 103762213
tert-butyl (2R)-3-methyl-2-(thiolane-2-carbonylamino)butanoate
CID 81004182
tert-butyl (2S)-3-methyl-2-[[(2S)-piperidine-2-carbonyl]amino]butanoate
CID 11778633
tert-butyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate;hydrochloride
CID 131713272
tert-butyl (2S)-3-methyl-2-(methylamino)butanoate;hydrochloride
CID 131886716
tert-butyl (2R)-3-methyl-2-(pyrrolidine-1-carbonylamino)butanoate
CID 113322495
tert-butyl (2R)-2-[(2-cyclopentylacetyl)amino]-3-methylbutanoate
CID 81003942

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(cyclopropanecarbonylamino)-3-methylbutanoate?
The IUPAC name of tert-butyl (2S)-2-(cyclopropanecarbonylamino)-3-methylbutanoate (CID 80707687) is tert-butyl (2S)-2-(cyclopropanecarbonylamino)-3-methylbutanoate.
What is the SMILES notation for tert-butyl (2S)-2-(cyclopropanecarbonylamino)-3-methylbutanoate?
The canonical SMILES for tert-butyl (2S)-2-(cyclopropanecarbonylamino)-3-methylbutanoate is CC(C)[C@H](NC(=O)C1CC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-(cyclopropanecarbonylamino)-3-methylbutanoate?
The InChIKey is FWJCVPDNKCKQTB-JTQLQIEISA-N. The full InChI is InChI=1S/C13H23NO3/c1-8(2)10(12(16)17-13(3,4)5)14-11(15)9-6-7-9/h8-10H,6-7H2,1-5H3,(H,14,15)/t10-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(cyclopropanecarbonylamino)-3-methylbutanoate?
tert-butyl (2S)-2-(cyclopropanecarbonylamino)-3-methylbutanoate has a molecular weight of 241.33 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(cyclopropanecarbonylamino)-3-methylbutanoate is sourced from PubChem (CID 80707687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).