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

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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).