methyl (3S,4S)-1-[[(2S)-2-cyanopropyl]carbamoyl]-3,4-dimethylpyrrolidine-3-carboxylate

C13H21N3O3 — CID 124847589

IUPACmethyl (3S,4S)-1-[[(2S)-2-cyanopropyl]carbamoyl]-3,4-dimethylpyrrolidine-3-carboxylate
SMILESCOC(=O)[C@]1(C)CN(C(=O)NC[C@H](C)C#N)C[C@H]1C
InChIInChI=1S/C13H21N3O3/c1-9(5-14)6-15-12(18)16-7-10(2)13(3,8-16)11(17)19-4/h9-10H,6-8H2,1-4H3,(H,15,18)/t9-,10-,13-/m1/s1
InChIKeyLBOYQDWEQOYPIY-GIPNMCIBSA-N
MW267.33 g/mol
LogP0.99
Rot. Bonds3

About methyl (3S,4S)-1-[[(2S)-2-cyanopropyl]carbamoyl]-3,4-dimethylpyrrolidine-3-carboxylate

methyl (3S,4S)-1-[[(2S)-2-cyanopropyl]carbamoyl]-3,4-dimethylpyrrolidine-3-carboxylate (PubChem CID 124847589) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is methyl (3S,4S)-1-[[(2S)-2-cyanopropyl]carbamoyl]-3,4-dimethylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S)-1-[[(2S)-2-cyanopropyl]carbamoyl]-3,4-dimethylpyrrolidine-3-carboxylate
PubChem CID124847589
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Namemethyl (3S,4S)-1-[[(2S)-2-cyanopropyl]carbamoyl]-3,4-dimethylpyrrolidine-3-carboxylate
SMILESCOC(=O)[C@]1(C)CN(C(=O)NC[C@H](C)C#N)C[C@H]1C
InChIInChI=1S/C13H21N3O3/c1-9(5-14)6-15-12(18)16-7-10(2)13(3,8-16)11(17)19-4/h9-10H,6-8H2,1-4H3,(H,15,18)/t9-,10-,13-/m1/s1
InChIKeyLBOYQDWEQOYPIY-GIPNMCIBSA-N
XLogP0.99
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3S,4S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methylcarbamoyl]-3,4-dimethylpyrrolidine-3-carboxylate
CID 100728176
methyl (3S,4S)-3,4-dimethyl-1-[[(1S,3R)-1-oxothiolan-3-yl]carbamoyl]pyrrolidine-3-carboxylate
CID 124846218
methyl (3S,4S)-3,4-dimethyl-1-[[(1R,3R)-1-oxothiolan-3-yl]carbamoyl]pyrrolidine-3-carboxylate
CID 124846215
3-methoxy-N-(2-methylpropyl)azetidine-1-carboxamide
CID 170110889
N-(2-cyanopropyl)-1-methylcyclobutane-1-carboxamide
CID 127001216
methyl 3-(2-cyanopropyl)dioxirane-3-carboxylate
CID 54263986
2,2-dichloro-N-(2-cyanopropyl)-1-methylcyclopropane-1-carboxamide
CID 56804757
3-[(1,5-dimethylpyrrolidin-3-yl)amino]-2-methylpropanenitrile
CID 81467144
N-(2-cyanopropyl)-2,2-dimethylcyclopentane-1-carboxamide
CID 104919622
N-(2-cyanopropyl)-2-(3-methylazetidin-3-yl)oxyacetamide
CID 102656133
N-(2-cyanopropyl)cyclooctanecarboxamide
CID 65018661
3-(2-cyanopropyl)-1,1-dimethylurea
CID 78954145

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-1-[[(2S)-2-cyanopropyl]carbamoyl]-3,4-dimethylpyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S,4S)-1-[[(2S)-2-cyanopropyl]carbamoyl]-3,4-dimethylpyrrolidine-3-carboxylate (CID 124847589) is methyl (3S,4S)-1-[[(2S)-2-cyanopropyl]carbamoyl]-3,4-dimethylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4S)-1-[[(2S)-2-cyanopropyl]carbamoyl]-3,4-dimethylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S,4S)-1-[[(2S)-2-cyanopropyl]carbamoyl]-3,4-dimethylpyrrolidine-3-carboxylate is COC(=O)[C@]1(C)CN(C(=O)NC[C@H](C)C#N)C[C@H]1C.
What is the InChIKey of methyl (3S,4S)-1-[[(2S)-2-cyanopropyl]carbamoyl]-3,4-dimethylpyrrolidine-3-carboxylate?
The InChIKey is LBOYQDWEQOYPIY-GIPNMCIBSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-9(5-14)6-15-12(18)16-7-10(2)13(3,8-16)11(17)19-4/h9-10H,6-8H2,1-4H3,(H,15,18)/t9-,10-,13-/m1/s1.
What are the key properties of methyl (3S,4S)-1-[[(2S)-2-cyanopropyl]carbamoyl]-3,4-dimethylpyrrolidine-3-carboxylate?
methyl (3S,4S)-1-[[(2S)-2-cyanopropyl]carbamoyl]-3,4-dimethylpyrrolidine-3-carboxylate has a molecular weight of 267.33 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-1-[[(2S)-2-cyanopropyl]carbamoyl]-3,4-dimethylpyrrolidine-3-carboxylate is sourced from PubChem (CID 124847589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).