methyl 2-[4-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexyl]acetate

C16H29NO5 — CID 142441432

IUPACmethyl 2-[4-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexyl]acetate
SMILESCOC(=O)CC1CCC(C(CO)NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H29NO5/c1-16(2,3)22-15(20)17-13(10-18)12-7-5-11(6-8-12)9-14(19)21-4/h11-13,18H,5-10H2,1-4H3,(H,17,20)
InChIKeyWFHPTECPILQSBG-UHFFFAOYSA-N
MW315.41 g/mol
LogP2.24
Rot. Bonds5

About methyl 2-[4-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexyl]acetate

methyl 2-[4-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexyl]acetate (PubChem CID 142441432) has the molecular formula C16H29NO5 and a molecular weight of 315.41 g/mol. Its IUPAC name is methyl 2-[4-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexyl]acetate
PubChem CID142441432
Molecular FormulaC16H29NO5
Molecular Weight315.41 g/mol
Exact Mass315.20
IUPAC Namemethyl 2-[4-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexyl]acetate
SMILESCOC(=O)CC1CCC(C(CO)NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H29NO5/c1-16(2,3)22-15(20)17-13(10-18)12-7-5-11(6-8-12)9-14(19)21-4/h11-13,18H,5-10H2,1-4H3,(H,17,20)
InChIKeyWFHPTECPILQSBG-UHFFFAOYSA-N
XLogP2.24
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(1S)-1-cyclopentyl-2-hydroxyethyl]carbamate
CID 91195138
tert-butyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-hydroxyethyl]carbamate
CID 131744619
tert-butyl N-[1-(azetidin-3-yl)-2-hydroxyethyl]carbamate
CID 135392522
propyl 4-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexane-1-carboxylate
CID 144990565
tert-butyl 2-[4-(1,2-dihydroxyethyl)cyclohexyl]acetate
CID 157377003
tert-butyl (5R)-5-cyclopropyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate
CID 164726182
tert-butyl N-[1-cyclopropyl-2-[(3-methoxy-3-methylbutyl)amino]ethyl]carbamate
CID 107244038
tert-butyl N-(1-cyclopropyl-3-oxopentyl)carbamate
CID 165465125
tert-butyl N-[(2S)-1-cyclopentyl-3-hydroxypropan-2-yl]carbamate
CID 59383028
tert-butyl N-[(2S)-1-cyclobutyl-3-hydroxypropan-2-yl]carbamate
CID 51669789
(4R)-4-cyclopropyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 169118256
4-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]cyclohexyl]butanoic acid
CID 141409750

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexyl]acetate?
The IUPAC name of methyl 2-[4-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexyl]acetate (CID 142441432) is methyl 2-[4-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexyl]acetate.
What is the SMILES notation for methyl 2-[4-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexyl]acetate?
The canonical SMILES for methyl 2-[4-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexyl]acetate is COC(=O)CC1CCC(C(CO)NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of methyl 2-[4-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexyl]acetate?
The InChIKey is WFHPTECPILQSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO5/c1-16(2,3)22-15(20)17-13(10-18)12-7-5-11(6-8-12)9-14(19)21-4/h11-13,18H,5-10H2,1-4H3,(H,17,20).
What are the key properties of methyl 2-[4-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexyl]acetate?
methyl 2-[4-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexyl]acetate has a molecular weight of 315.41 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexyl]acetate is sourced from PubChem (CID 142441432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).