propyl 4-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexane-1-carboxylate

C17H31NO5 — CID 144990565

IUPACpropyl 4-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexane-1-carboxylate
SMILESCCCOC(=O)C1CCC([C@@H](CO)NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H31NO5/c1-5-10-22-15(20)13-8-6-12(7-9-13)14(11-19)18-16(21)23-17(2,3)4/h12-14,19H,5-11H2,1-4H3,(H,18,21)/t12?,13?,14-/m1/s1
InChIKeyIMOKFZBFFWWIPF-JXQTWKCFSA-N
MW329.44 g/mol
LogP2.63
Rot. Bonds6

About propyl 4-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexane-1-carboxylate

propyl 4-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexane-1-carboxylate (PubChem CID 144990565) has the molecular formula C17H31NO5 and a molecular weight of 329.44 g/mol. Its IUPAC name is propyl 4-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namepropyl 4-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexane-1-carboxylate
PubChem CID144990565
Molecular FormulaC17H31NO5
Molecular Weight329.44 g/mol
Exact Mass329.22
IUPAC Namepropyl 4-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexane-1-carboxylate
SMILESCCCOC(=O)C1CCC([C@@H](CO)NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H31NO5/c1-5-10-22-15(20)13-8-6-12(7-9-13)14(11-19)18-16(21)23-17(2,3)4/h12-14,19H,5-11H2,1-4H3,(H,18,21)/t12?,13?,14-/m1/s1
InChIKeyIMOKFZBFFWWIPF-JXQTWKCFSA-N
XLogP2.63
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze propyl 4-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

tert-butyl N-[(1S)-1-cyclopentyl-2-hydroxyethyl]carbamate
CID 91195138
4-O-tert-butyl 1-O-propyl cyclohexane-1,4-dicarboxylate
CID 66983945
methyl 2-[4-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexyl]acetate
CID 142441432
tert-butyl N-(1-cyclopropyl-3-oxopentyl)carbamate
CID 165465125
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
(4R)-4-cyclopropyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 169118256
1-O-butyl 4-O-tert-butyl cyclohexane-1,4-dicarboxylate
CID 66984653
tert-butyl N-[1-cyclopropyl-2-(hexylamino)ethyl]carbamate
CID 107243932
tert-butyl (5R)-5-cyclopropyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate
CID 164726182
tert-butyl N-(1-cyclohexyl-3-hydroxypropyl)carbamate
CID 24729723
4-O-tert-butyl 1-O-dodecyl cyclohexane-1,4-dicarboxylate
CID 66983847

Frequently Asked Questions

What is the IUPAC name of propyl 4-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexane-1-carboxylate?
The IUPAC name of propyl 4-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexane-1-carboxylate (CID 144990565) is propyl 4-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexane-1-carboxylate.
What is the SMILES notation for propyl 4-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexane-1-carboxylate?
The canonical SMILES for propyl 4-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexane-1-carboxylate is CCCOC(=O)C1CCC([C@@H](CO)NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of propyl 4-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexane-1-carboxylate?
The InChIKey is IMOKFZBFFWWIPF-JXQTWKCFSA-N. The full InChI is InChI=1S/C17H31NO5/c1-5-10-22-15(20)13-8-6-12(7-9-13)14(11-19)18-16(21)23-17(2,3)4/h12-14,19H,5-11H2,1-4H3,(H,18,21)/t12?,13?,14-/m1/s1.
What are the key properties of propyl 4-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexane-1-carboxylate?
propyl 4-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexane-1-carboxylate has a molecular weight of 329.44 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 144990565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).