methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate

C14H24N2O5 — CID 11012022

IUPACmethyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H24N2O5/c1-9(15-13(19)21-14(2,3)4)11(17)16-8-6-7-10(16)12(18)20-5/h9-10H,6-8H2,1-5H3,(H,15,19)/t9-,10-/m0/s1
InChIKeyPXUDMIKHPDTISH-UWVGGRQHSA-N
MW300.36 g/mol
LogP1.06
Rot. Bonds3

About methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate (PubChem CID 11012022) has the molecular formula C14H24N2O5 and a molecular weight of 300.36 g/mol. Its IUPAC name is methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
PubChem CID11012022
Molecular FormulaC14H24N2O5
Molecular Weight300.36 g/mol
Exact Mass300.17
IUPAC Namemethyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H24N2O5/c1-9(15-13(19)21-14(2,3)4)11(17)16-8-6-7-10(16)12(18)20-5/h9-10H,6-8H2,1-5H3,(H,15,19)/t9-,10-/m0/s1
InChIKeyPXUDMIKHPDTISH-UWVGGRQHSA-N
XLogP1.06
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethenyl (2S)-1-[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylate
CID 168299873
1-Tert-butyl 2-methyl pyrrolidine-1,2-dicarboxylate
CID 394147
(2S)-1-[(2R)-2-(1-carboxyethylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 44368523
H-Ala-Gly-Pro-Ala-OMe
CID 155536309
ethenyl (2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 168299693
1-Boc-2-(2-methoxy-2-oxoethylcarbamoyl)pyrrolidine
CID 292449
1-(Boc-L-valyl)-(4R)-4-hydroxy-L-proline
CID 10568416
N-((1,1-Dimethylethoxy)carbonyl)-L-valyl-L-proline methyl ester
CID 11416197
(2S,4S)-methyl 1-acetyl-4-aminopyrrolidine-2-carboxylate
CID 25146958
Carboxymethylalanylproline
CID 44306009
Boc-L-Pro-Ome
CID 1277666
Carbamic acid, (2-(2-formyl-1-pyrrolidinyl)-1-methyl-2-oxoethyl)-, 1,1-dimethylethyl ester, (S-(R*,R*))-
CID 5746681

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate (CID 11012022) is methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate?
The InChIKey is PXUDMIKHPDTISH-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H24N2O5/c1-9(15-13(19)21-14(2,3)4)11(17)16-8-6-7-10(16)12(18)20-5/h9-10H,6-8H2,1-5H3,(H,15,19)/t9-,10-/m0/s1.
What are the key properties of methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate has a molecular weight of 300.36 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 11012022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).