3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3-methyl-4-pyridinyl)pyrrolidine-3-carboxylic acid

C16H23N3O4 — CID 107320157

IUPAC3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3-methyl-4-pyridinyl)pyrrolidine-3-carboxylic acid
SMILESCc1cnccc1N1CCC(NC(=O)OC(C)(C)C)(C(=O)O)C1
InChIInChI=1S/C16H23N3O4/c1-11-9-17-7-5-12(11)19-8-6-16(10-19,13(20)21)18-14(22)23-15(2,3)4/h5,7,9H,6,8,10H2,1-4H3,(H,18,22)(H,20,21)
InChIKeyMQMGDVVMDPDLHC-UHFFFAOYSA-N
MW321.38 g/mol
LogP1.95
Rot. Bonds3

About 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3-methyl-4-pyridinyl)pyrrolidine-3-carboxylic acid

3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3-methyl-4-pyridinyl)pyrrolidine-3-carboxylic acid (PubChem CID 107320157) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3-methyl-4-pyridinyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3-methyl-4-pyridinyl)pyrrolidine-3-carboxylic acid
PubChem CID107320157
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Name3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3-methyl-4-pyridinyl)pyrrolidine-3-carboxylic acid
SMILESCc1cnccc1N1CCC(NC(=O)OC(C)(C)C)(C(=O)O)C1
InChIInChI=1S/C16H23N3O4/c1-11-9-17-7-5-12(11)19-8-6-16(10-19,13(20)21)18-14(22)23-15(2,3)4/h5,7,9H,6,8,10H2,1-4H3,(H,18,22)(H,20,21)
InChIKeyMQMGDVVMDPDLHC-UHFFFAOYSA-N
XLogP1.95
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(cyclopent-3-ene-1-carbonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid
CID 107319674
4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1,4-dicarboxylic acid
CID 66873251
tert-butyl N-[4-(dimethylcarbamoyl)-1-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-yl]carbamate
CID 167191136
1-(cyclobutanecarbonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid
CID 107319600
3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(1,2,4-oxadiazol-3-ylmethyl)pyrrolidine-3-carboxylic acid
CID 107322669
1-(cyclopropanecarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylic acid
CID 171662768
3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(1,3-thiazol-4-ylmethyl)pyrrolidine-3-carboxylic acid
CID 107322197
1-(2-methoxypropanoyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid
CID 107319620
1-butan-2-yl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid
CID 107322464
tert-butyl N-[1-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]cyclopentyl]carbamate
CID 86883181
tert-butyl N-[1-(3-amino-4-pyridinyl)-4,4-difluoropiperidin-3-yl]carbamate
CID 77419826
tert-butyl N-[1-(4-chloro-3-pyridinyl)cyclopropyl]carbamate
CID 129242449

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3-methyl-4-pyridinyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3-methyl-4-pyridinyl)pyrrolidine-3-carboxylic acid (CID 107320157) is 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3-methyl-4-pyridinyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3-methyl-4-pyridinyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3-methyl-4-pyridinyl)pyrrolidine-3-carboxylic acid is Cc1cnccc1N1CCC(NC(=O)OC(C)(C)C)(C(=O)O)C1.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3-methyl-4-pyridinyl)pyrrolidine-3-carboxylic acid?
The InChIKey is MQMGDVVMDPDLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-11-9-17-7-5-12(11)19-8-6-16(10-19,13(20)21)18-14(22)23-15(2,3)4/h5,7,9H,6,8,10H2,1-4H3,(H,18,22)(H,20,21).
What are the key properties of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3-methyl-4-pyridinyl)pyrrolidine-3-carboxylic acid?
3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3-methyl-4-pyridinyl)pyrrolidine-3-carboxylic acid has a molecular weight of 321.38 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3-methyl-4-pyridinyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107320157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).