trans-methyl (1S,2S)-2-[(1S)-1-amino-2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]cyclopropane-1-carboxylate

C12H17N3O3 — CID 91174611

IUPACtrans-methyl (1S,2S)-2-[(1S)-1-amino-2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]cyclopropane-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H]1[C@H](N)C(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C12H17N3O3/c1-18-12(17)9-5-8(9)10(14)11(16)15-4-2-3-7(15)6-13/h7-10H,2-5,14H2,1H3/t7-,8-,9-,10-/m0/s1
InChIKeyFKGQSYZMJKQEBR-XKNYDFJKSA-N
MW251.29 g/mol
LogP-0.36
Rot. Bonds3

About trans-methyl (1S,2S)-2-[(1S)-1-amino-2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]cyclopropane-1-carboxylate

trans-methyl (1S,2S)-2-[(1S)-1-amino-2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]cyclopropane-1-carboxylate (PubChem CID 91174611) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is trans-methyl (1S,2S)-2-[(1S)-1-amino-2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,2S)-2-[(1S)-1-amino-2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]cyclopropane-1-carboxylate
PubChem CID91174611
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Nametrans-methyl (1S,2S)-2-[(1S)-1-amino-2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]cyclopropane-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H]1[C@H](N)C(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C12H17N3O3/c1-18-12(17)9-5-8(9)10(14)11(16)15-4-2-3-7(15)6-13/h7-10H,2-5,14H2,1H3/t7-,8-,9-,10-/m0/s1
InChIKeyFKGQSYZMJKQEBR-XKNYDFJKSA-N
XLogP-0.36
TPSA96.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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(2S)-1-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carbonitrile
CID 72697063
(3S)-4-[(2S)-2-cyanopyrrolidin-1-yl]-3-(methylamino)-4-oxobutanamide
CID 71160017
1-[2,3-bis(methylamino)propanoyl]pyrrolidine-2-carbonitrile
CID 58719540
(2S)-1-[(2S)-2-amino-2-[8-(pyridine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]pyrrolidine-2-carbonitrile
CID 25233114
1-(2-amino-3-methylbutanoyl)azetidine-2-carbonitrile
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(2S)-1-[2-amino-5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-oxopentanoyl]pyrrolidine-2-carbonitrile
CID 67392154
1-[4-[(2S)-2-cyanopyrrolidin-1-yl]-4-oxobut-2-enoyl]pyrrolidine-2-carbonitrile
CID 91003836
N-[[(2R)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]acetamide;2,2,2-trifluoroacetic acid
CID 69413220
tert-butyl (2R)-2-cyanopiperidine-1-carboxylate
CID 7019482
1-(2-bromoacetyl)pyrrolidine-2-carbonitrile;propane
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Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,2S)-2-[(1S)-1-amino-2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]cyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1S,2S)-2-[(1S)-1-amino-2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]cyclopropane-1-carboxylate (CID 91174611) is trans-methyl (1S,2S)-2-[(1S)-1-amino-2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,2S)-2-[(1S)-1-amino-2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,2S)-2-[(1S)-1-amino-2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]cyclopropane-1-carboxylate is COC(=O)[C@H]1C[C@@H]1[C@H](N)C(=O)N1CCC[C@H]1C#N.
What is the InChIKey of trans-methyl (1S,2S)-2-[(1S)-1-amino-2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]cyclopropane-1-carboxylate?
The InChIKey is FKGQSYZMJKQEBR-XKNYDFJKSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-18-12(17)9-5-8(9)10(14)11(16)15-4-2-3-7(15)6-13/h7-10H,2-5,14H2,1H3/t7-,8-,9-,10-/m0/s1.
What are the key properties of trans-methyl (1S,2S)-2-[(1S)-1-amino-2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]cyclopropane-1-carboxylate?
trans-methyl (1S,2S)-2-[(1S)-1-amino-2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]cyclopropane-1-carboxylate has a molecular weight of 251.29 g/mol, XLogP of -0.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,2S)-2-[(1S)-1-amino-2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 91174611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).