3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxypropanoic acid

C14H25NO5 — CID 169159895

IUPAC3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxypropanoic acid
SMILESCC(C)(C)OC(=O)NC1CCC(OCCC(=O)O)CC1
InChIInChI=1S/C14H25NO5/c1-14(2,3)20-13(18)15-10-4-6-11(7-5-10)19-9-8-12(16)17/h10-11H,4-9H2,1-3H3,(H,15,18)(H,16,17)
InChIKeySPRWVNWDXQPKTM-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.31
Rot. Bonds5

About 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxypropanoic acid

3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxypropanoic acid (PubChem CID 169159895) has the molecular formula C14H25NO5 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxypropanoic acid.

Molecular Properties

Compound Name3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxypropanoic acid
PubChem CID169159895
Molecular FormulaC14H25NO5
Molecular Weight287.36 g/mol
Exact Mass287.17
IUPAC Name3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxypropanoic acid
SMILESCC(C)(C)OC(=O)NC1CCC(OCCC(=O)O)CC1
InChIInChI=1S/C14H25NO5/c1-14(2,3)20-13(18)15-10-4-6-11(7-5-10)19-9-8-12(16)17/h10-11H,4-9H2,1-3H3,(H,15,18)(H,16,17)
InChIKeySPRWVNWDXQPKTM-UHFFFAOYSA-N
XLogP2.31
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[4-(2-aminoethoxy)cyclohexyl]carbamate
CID 66563857
tert-butyl N-[4-[3-(azetidin-3-ylamino)propoxy]cyclohexyl]carbamate
CID 107252500
tert-butyl N-(4-aminooxycyclohexyl)carbamate
CID 22408668
5-[(1R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]oxy-5-oxopentanoic acid
CID 118595314
tert-butyl N-[4-[2-(pyrrolidin-3-ylamino)ethoxy]cyclohexyl]carbamate
CID 107252441
tert-butyl N-[4-(2-methoxyethoxyamino)cyclohexyl]carbamate
CID 82715215
4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxobutanoic acid
CID 25250198
tert-butyl N-[4-(2,2-dimethylpropanoyl)cyclohexyl]carbamate
CID 59470733
tert-butyl N-[4-(tert-butylamino)cyclohexyl]carbamate
CID 69286066
tert-butyl N-(4-arsanylcyclohexyl)carbamate
CID 173124516
[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]azanium
CID 7021549
tert-butyl N-[1-(4-ethoxycyclohexyl)piperidin-4-yl]carbamate
CID 159168644

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxypropanoic acid?
The IUPAC name of 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxypropanoic acid (CID 169159895) is 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxypropanoic acid.
What is the SMILES notation for 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxypropanoic acid?
The canonical SMILES for 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxypropanoic acid is CC(C)(C)OC(=O)NC1CCC(OCCC(=O)O)CC1.
What is the InChIKey of 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxypropanoic acid?
The InChIKey is SPRWVNWDXQPKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO5/c1-14(2,3)20-13(18)15-10-4-6-11(7-5-10)19-9-8-12(16)17/h10-11H,4-9H2,1-3H3,(H,15,18)(H,16,17).
What are the key properties of 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxypropanoic acid?
3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxypropanoic acid has a molecular weight of 287.36 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxypropanoic acid is sourced from PubChem (CID 169159895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).