4-[[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid

C18H30N2O5 — CID 667021

IUPAC4-[[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C18H30N2O5/c1-18(2,3)25-17(24)20-10-4-5-14(20)15(21)19-11-12-6-8-13(9-7-12)16(22)23/h12-14H,4-11H2,1-3H3,(H,19,21)(H,22,23)/t12?,13?,14-/m0/s1
InChIKeyIECSLZSBCQQMEJ-RUXDESIVSA-N
MW354.45 g/mol
LogP2.39
Rot. Bonds4

About 4-[[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid

4-[[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 667021) has the molecular formula C18H30N2O5 and a molecular weight of 354.45 g/mol. Its IUPAC name is 4-[[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID667021
Molecular FormulaC18H30N2O5
Molecular Weight354.45 g/mol
Exact Mass354.22
IUPAC Name4-[[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C18H30N2O5/c1-18(2,3)25-17(24)20-10-4-5-14(20)15(21)19-11-12-6-8-13(9-7-12)16(22)23/h12-14H,4-11H2,1-3H3,(H,19,21)(H,22,23)/t12?,13?,14-/m0/s1
InChIKeyIECSLZSBCQQMEJ-RUXDESIVSA-N
XLogP2.39
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

4-[[[(2S)-3-methyl-2-[[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carbonyl]amino]butanoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 666241
(2S,3R)-2-((1S,4S)-4-(((S)-1-(tert-butoxycarbonyl)pyrrolidine-2-carboxamido)methyl)cyclohexanecarboxamido)-3-methylpentanoic acid
CID 16403592
N-{[trans-4-({[1-(tert-butoxycarbonyl)-L-prolyl]amino}methyl)cyclohexyl]carbonyl}-L-alanine
CID 7094857
(R)-2-((1S,4R)-4-(((S)-1-(tert-butoxycarbonyl)pyrrolidine-2-carboxamido)methyl)cyclohexanecarboxamido)-4-methylpentanoic acid
CID 16405294
Lisinopril specified impurity F
CID 71587933
trans-4-({[N-(tert-butoxycarbonyl)-L-alanyl]amino}methyl)cyclohexanecarboxylic acid
CID 5390018
N-{[trans-4-({[1-(tert-butoxycarbonyl)-L-prolyl]amino}methyl)cyclohexyl]carbonyl}-L-leucine
CID 16404090
N-{[trans-4-({[1-(tert-butoxycarbonyl)-L-prolyl]amino}methyl)cyclohexyl]carbonyl}-L-valine
CID 16404054
(2S)-[[N-(tert-Butoxycarbonyl)-N-methyl-L-alanyl]amino](cyclohexyl)ethanoic acid
CID 17748007
(2S,3R)-2-((1R,4S)-4-(((R)-2-((tert-butoxycarbonyl)amino)-4-methylpentanamido)methyl)cyclohexanecarboxamido)-3-methylpentanoic acid
CID 16405340
tert-butyl (2S,4S)-4-fluoro-2-[(4-methoxycarbonylcyclohexyl)carbamoyl]pyrrolidine-1-carboxylate
CID 58778620
4-[(2S,3S)-4-(3,3-difluoropyrrolidin-1-yl)-1-(dimethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxobutan-2-yl]cyclohexane-1-carboxylic acid
CID 59205301

Frequently Asked Questions

What is the IUPAC name of 4-[[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 667021) is 4-[[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is IECSLZSBCQQMEJ-RUXDESIVSA-N. The full InChI is InChI=1S/C18H30N2O5/c1-18(2,3)25-17(24)20-10-4-5-14(20)15(21)19-11-12-6-8-13(9-7-12)16(22)23/h12-14H,4-11H2,1-3H3,(H,19,21)(H,22,23)/t12?,13?,14-/m0/s1.
What are the key properties of 4-[[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 354.45 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 667021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).