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

C12H21NO5 — CID 2734594

IUPAC4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1(C(=O)O)CCC(O)CC1
InChIInChI=1S/C12H21NO5/c1-11(2,3)18-10(17)13-12(9(15)16)6-4-8(14)5-7-12/h8,14H,4-7H2,1-3H3,(H,13,17)(H,15,16)
InChIKeyDRBVVUBYEBFRKS-UHFFFAOYSA-N
MW259.30 g/mol
LogP1.27
Rot. Bonds2

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

4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid (PubChem CID 2734594) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is 4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
PubChem CID2734594
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Name4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1(C(=O)O)CCC(O)CC1
InChIInChI=1S/C12H21NO5/c1-11(2,3)18-10(17)13-12(9(15)16)6-4-8(14)5-7-12/h8,14H,4-7H2,1-3H3,(H,13,17)(H,15,16)
InChIKeyDRBVVUBYEBFRKS-UHFFFAOYSA-N
XLogP1.27
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-((Tert-butoxycarbonyl)amino)cyclohexanecarboxylic acid
CID 2794744
4-Hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)cyclohexane-1-carboxylic acid
CID 121604422
1-(Tert-butoxycarbonylamino)-4-(trifluoromethoxy)cyclohexanecarboxylic acid
CID 135396702
(1s,4s)-4-Methoxy-1-(2,2,2-trifluoroacetamido)cyclohexane-1-carboxylic acid
CID 165763911
4-Hydroxy-1-(2,2,2-trifluoroacetamido)cyclohexane-1-carboxylic acid
CID 167728372
8-[(2-Methylpropan-2-yl)oxycarbonylamino]-1-oxaspiro[4.5]decane-8-carboxylic acid
CID 177799722
Methyl 1-acetamido-4-hydroxycyclohexane-1-carboxylate
CID 10584776
Methyl 1-((tert-butoxycarbonyl)amino)-4-hydroxycyclohexane-1-carboxylate
CID 16006045
Methyl 4-hydroxy-1-(methylamino)cyclohexane-1-carboxylate
CID 21303794
Methyl 4-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 21303800
8-(Boc-amino)-1,4-dioxaspiro[4.5]decane-8-carboxylic Acid
CID 22309197
1-Acetamido-4-hydroxycyclohexane-1-carboxylic acid
CID 58016743

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid (CID 2734594) is 4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid is CC(C)(C)OC(=O)NC1(C(=O)O)CCC(O)CC1.
What is the InChIKey of 4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid?
The InChIKey is DRBVVUBYEBFRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5/c1-11(2,3)18-10(17)13-12(9(15)16)6-4-8(14)5-7-12/h8,14H,4-7H2,1-3H3,(H,13,17)(H,15,16).
What are the key properties of 4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid?
4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid has a molecular weight of 259.30 g/mol, XLogP of 1.27, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 2734594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).