1-amino-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid

C13H24N2O4 — CID 115050658

IUPAC1-amino-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NCC1CCC(N)(C(=O)O)CC1
InChIInChI=1S/C13H24N2O4/c1-12(2,3)19-11(18)15-8-9-4-6-13(14,7-5-9)10(16)17/h9H,4-8,14H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyMRPMOXXGOUQVTM-UHFFFAOYSA-N
MW272.34 g/mol
LogP1.48
Rot. Bonds3

About 1-amino-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid

1-amino-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 115050658) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is 1-amino-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-amino-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID115050658
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Name1-amino-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NCC1CCC(N)(C(=O)O)CC1
InChIInChI=1S/C13H24N2O4/c1-12(2,3)19-11(18)15-8-9-4-6-13(14,7-5-9)10(16)17/h9H,4-8,14H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyMRPMOXXGOUQVTM-UHFFFAOYSA-N
XLogP1.48
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
tert-butyl N-[(4-hydroxy-4-methylcyclohexyl)methyl]carbamate
CID 86647903
tert-butyl N-(cyclobutylmethyl)carbamate
CID 23087339
acetic acid;tert-butyl N-(cyclohexylmethyl)carbamate
CID 18446943
tert-butyl N-[[4-(methylamino)cyclohexyl]methyl]carbamate
CID 58962901
tert-butyl N-[(3-aminooxycyclobutyl)methyl]carbamate
CID 22408679
tert-butyl N-[[4-(2-aminoacetyl)cyclohexyl]methyl]carbamate
CID 82379242
tert-butyl N-[[3-(aminomethyl)-3-hydroxycyclobutyl]methyl]carbamate
CID 139022576
4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]methyl]oxane-4-carboxylic acid
CID 67231994
tert-butyl N-[(1-ethylsulfonylpiperidin-4-yl)methyl]carbamate
CID 53256443
2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]acetic acid
CID 66566396
tert-butyl N-[[4-(hydrazinecarbonyl)cyclohexyl]methyl]carbamate;4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid
CID 159364298

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-amino-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid (CID 115050658) is 1-amino-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-amino-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-amino-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid is CC(C)(C)OC(=O)NCC1CCC(N)(C(=O)O)CC1.
What is the InChIKey of 1-amino-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is MRPMOXXGOUQVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-12(2,3)19-11(18)15-8-9-4-6-13(14,7-5-9)10(16)17/h9H,4-8,14H2,1-3H3,(H,15,18)(H,16,17).
What are the key properties of 1-amino-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid?
1-amino-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 272.34 g/mol, XLogP of 1.48, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 115050658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).