methyl (2S,4S)-4-(2,2-dimethylpropoxycarbonylamino)-1-methylpyrrolidine-2-carboxylate

C13H24N2O4 — CID 50973945

IUPACmethyl (2S,4S)-4-(2,2-dimethylpropoxycarbonylamino)-1-methylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(=O)OCC(C)(C)C)CN1C
InChIInChI=1S/C13H24N2O4/c1-13(2,3)8-19-12(17)14-9-6-10(11(16)18-5)15(4)7-9/h9-10H,6-8H2,1-5H3,(H,14,17)/t9-,10-/m0/s1
InChIKeyNIIHLDLTPOOXSC-UWVGGRQHSA-N
MW272.34 g/mol
LogP1.00
Rot. Bonds3

About methyl (2S,4S)-4-(2,2-dimethylpropoxycarbonylamino)-1-methylpyrrolidine-2-carboxylate

methyl (2S,4S)-4-(2,2-dimethylpropoxycarbonylamino)-1-methylpyrrolidine-2-carboxylate (PubChem CID 50973945) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is methyl (2S,4S)-4-(2,2-dimethylpropoxycarbonylamino)-1-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-(2,2-dimethylpropoxycarbonylamino)-1-methylpyrrolidine-2-carboxylate
PubChem CID50973945
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Namemethyl (2S,4S)-4-(2,2-dimethylpropoxycarbonylamino)-1-methylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(=O)OCC(C)(C)C)CN1C
InChIInChI=1S/C13H24N2O4/c1-13(2,3)8-19-12(17)14-9-6-10(11(16)18-5)15(4)7-9/h9-10H,6-8H2,1-5H3,(H,14,17)/t9-,10-/m0/s1
InChIKeyNIIHLDLTPOOXSC-UWVGGRQHSA-N
XLogP1.00
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,2-dimethylpropyl N-[(3S,5S)-1-methyl-5-[[(3S)-2-oxoazepan-3-yl]carbamoyl]pyrrolidin-3-yl]carbamate
CID 56711792
methyl (2S,4R)-1-methyl-4-[(2-propan-2-ylsulfanylacetyl)amino]pyrrolidine-2-carboxylate
CID 50961504
methyl (2S,4R)-4-[[2-(azocan-1-yl)acetyl]amino]-1-methylpyrrolidine-2-carboxylate
CID 50978782
2,2-dimethylpropyl N-pyrrolidin-3-ylcarbamate
CID 142337471
dimethyl (2S,4S)-1-methylpyrrolidine-2,4-dicarboxylate
CID 58854681
methyl (2S,4S)-4-[(2-methoxypyrimidine-5-carbonyl)amino]-1-methylpyrrolidine-2-carboxylate
CID 50951180
methyl (2S,4S)-1-methyl-4-(1H-1,2,4-triazole-5-carbonylamino)pyrrolidine-2-carboxylate
CID 50972787
methyl 5-(methoxycarbonylamino)-1-methylpiperidine-3-carboxylate
CID 112542985
methyl (2S,4R)-1-methyl-4-[[4-(1H-pyrazol-5-yl)benzoyl]amino]pyrrolidine-2-carboxylate
CID 50969312
methyl (2S,4R)-4-[(2,5-dimethylphenyl)carbamoylamino]-1-methylpyrrolidine-2-carboxylate
CID 50976126
methyl N-[1-(2-aminoethyl)-5-(2,2-dimethylpropyl)piperidin-3-yl]carbamate
CID 112543587
methyl 1-methyl-4-prop-2-enylsulfanylpyrrolidine-2-carboxylate
CID 143902900

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-(2,2-dimethylpropoxycarbonylamino)-1-methylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-4-(2,2-dimethylpropoxycarbonylamino)-1-methylpyrrolidine-2-carboxylate (CID 50973945) is methyl (2S,4S)-4-(2,2-dimethylpropoxycarbonylamino)-1-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-(2,2-dimethylpropoxycarbonylamino)-1-methylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-(2,2-dimethylpropoxycarbonylamino)-1-methylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](NC(=O)OCC(C)(C)C)CN1C.
What is the InChIKey of methyl (2S,4S)-4-(2,2-dimethylpropoxycarbonylamino)-1-methylpyrrolidine-2-carboxylate?
The InChIKey is NIIHLDLTPOOXSC-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-13(2,3)8-19-12(17)14-9-6-10(11(16)18-5)15(4)7-9/h9-10H,6-8H2,1-5H3,(H,14,17)/t9-,10-/m0/s1.
What are the key properties of methyl (2S,4S)-4-(2,2-dimethylpropoxycarbonylamino)-1-methylpyrrolidine-2-carboxylate?
methyl (2S,4S)-4-(2,2-dimethylpropoxycarbonylamino)-1-methylpyrrolidine-2-carboxylate has a molecular weight of 272.34 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-(2,2-dimethylpropoxycarbonylamino)-1-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 50973945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).