(2S)-1-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexanecarbonyl]pyrrolidine-2-carboxylic acid

C18H30N2O5 — CID 70071960

IUPAC(2S)-1-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexanecarbonyl]pyrrolidine-2-carboxylic acid
SMILESCN(C(=O)OC(C)(C)C)C1(C(=O)N2CCC[C@H]2C(=O)O)CCCCC1
InChIInChI=1S/C18H30N2O5/c1-17(2,3)25-16(24)19(4)18(10-6-5-7-11-18)15(23)20-12-8-9-13(20)14(21)22/h13H,5-12H2,1-4H3,(H,21,22)/t13-/m0/s1
InChIKeyMSVRAINWJRFTHD-ZDUSSCGKSA-N
MW354.45 g/mol
LogP2.63
Rot. Bonds3

About (2S)-1-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexanecarbonyl]pyrrolidine-2-carboxylic acid

(2S)-1-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexanecarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 70071960) has the molecular formula C18H30N2O5 and a molecular weight of 354.45 g/mol. Its IUPAC name is (2S)-1-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexanecarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexanecarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID70071960
Molecular FormulaC18H30N2O5
Molecular Weight354.45 g/mol
Exact Mass354.22
IUPAC Name(2S)-1-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexanecarbonyl]pyrrolidine-2-carboxylic acid
SMILESCN(C(=O)OC(C)(C)C)C1(C(=O)N2CCC[C@H]2C(=O)O)CCCCC1
InChIInChI=1S/C18H30N2O5/c1-17(2,3)25-16(24)19(4)18(10-6-5-7-11-18)15(23)20-12-8-9-13(20)14(21)22/h13H,5-12H2,1-4H3,(H,21,22)/t13-/m0/s1
InChIKeyMSVRAINWJRFTHD-ZDUSSCGKSA-N
XLogP2.63
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexanecarbonyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

tert-butyl (2S)-1-(1-methylcyclohexanecarbonyl)pyrrolidine-2-carboxylate
CID 106828171
1-[(2-methylpropan-2-yl)oxycarbonyl]azepane-2-carboxylic acid
CID 3292084
1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;propane
CID 144591642
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 688617
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 10537428
butane;ethane;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 145080394
(2S)-1-[(2R)-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 124604992
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 4892293
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carboxylic acid
CID 13299703
tert-butyl N-[1-(3-carbamoyl-3-methylpyrrolidine-1-carbonyl)cyclobutyl]-N-methylcarbamate
CID 126822426
1-(3-methylpyrrolidine-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 63141329
1-O-tert-butyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate;methane;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 144826606

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexanecarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexanecarbonyl]pyrrolidine-2-carboxylic acid (CID 70071960) is (2S)-1-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexanecarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexanecarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexanecarbonyl]pyrrolidine-2-carboxylic acid is CN(C(=O)OC(C)(C)C)C1(C(=O)N2CCC[C@H]2C(=O)O)CCCCC1.
What is the InChIKey of (2S)-1-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexanecarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is MSVRAINWJRFTHD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H30N2O5/c1-17(2,3)25-16(24)19(4)18(10-6-5-7-11-18)15(23)20-12-8-9-13(20)14(21)22/h13H,5-12H2,1-4H3,(H,21,22)/t13-/m0/s1.
What are the key properties of (2S)-1-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexanecarbonyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexanecarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 354.45 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexanecarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70071960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).