tert-butyl N-[(2S)-1-(4-butoxycyclohexyl)oxy-3-hydroxypropan-2-yl]carbamate

C18H35NO5 — CID 122497549

IUPACtert-butyl N-[(2S)-1-(4-butoxycyclohexyl)oxy-3-hydroxypropan-2-yl]carbamate
SMILESCCCCOC1CCC(OC[C@H](CO)NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H35NO5/c1-5-6-11-22-15-7-9-16(10-8-15)23-13-14(12-20)19-17(21)24-18(2,3)4/h14-16,20H,5-13H2,1-4H3,(H,19,21)/t14-,15?,16?/m0/s1
InChIKeyIJQMYNOTRKEWAI-FHERZECASA-N
MW345.48 g/mol
LogP3.02
Rot. Bonds9

About tert-butyl N-[(2S)-1-(4-butoxycyclohexyl)oxy-3-hydroxypropan-2-yl]carbamate

tert-butyl N-[(2S)-1-(4-butoxycyclohexyl)oxy-3-hydroxypropan-2-yl]carbamate (PubChem CID 122497549) has the molecular formula C18H35NO5 and a molecular weight of 345.48 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(4-butoxycyclohexyl)oxy-3-hydroxypropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(4-butoxycyclohexyl)oxy-3-hydroxypropan-2-yl]carbamate
PubChem CID122497549
Molecular FormulaC18H35NO5
Molecular Weight345.48 g/mol
Exact Mass345.25
IUPAC Nametert-butyl N-[(2S)-1-(4-butoxycyclohexyl)oxy-3-hydroxypropan-2-yl]carbamate
SMILESCCCCOC1CCC(OC[C@H](CO)NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H35NO5/c1-5-6-11-22-15-7-9-16(10-8-15)23-13-14(12-20)19-17(21)24-18(2,3)4/h14-16,20H,5-13H2,1-4H3,(H,19,21)/t14-,15?,16?/m0/s1
InChIKeyIJQMYNOTRKEWAI-FHERZECASA-N
XLogP3.02
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S)-1-dodecoxy-3-hydroxypropan-2-yl]carbamate
CID 101232205
tert-butyl N-[(2R)-1-hydroxyoctadecan-2-yl]carbamate
CID 101217988
tert-butyl N-(1-hydroxybutan-2-yl)carbamate
CID 15339785
tert-butyl N-decan-5-ylcarbamate
CID 174754300
tert-butyl N-(1,5-dihydroxypentan-2-yl)carbamate;cyclopropane
CID 176970669
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
tert-butyl N-[(E,2R)-1-hydroxyundec-5-en-2-yl]carbamate
CID 101033038
tert-butyl N-[1-hydroxy-3-(methoxymethoxy)propan-2-yl]carbamate
CID 19691499
tert-butyl N-(3,3-dideuteriooctan-4-yl)carbamate
CID 175838428
tert-butyl N-(1,3-dihydroxypropan-2-yl)carbamate;methanesulfonic acid
CID 86663657
tert-butyl N-[(2R,3S)-1,3-dihydroxydodecan-2-yl]carbamate
CID 138976837

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(4-butoxycyclohexyl)oxy-3-hydroxypropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(4-butoxycyclohexyl)oxy-3-hydroxypropan-2-yl]carbamate (CID 122497549) is tert-butyl N-[(2S)-1-(4-butoxycyclohexyl)oxy-3-hydroxypropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(4-butoxycyclohexyl)oxy-3-hydroxypropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(4-butoxycyclohexyl)oxy-3-hydroxypropan-2-yl]carbamate is CCCCOC1CCC(OC[C@H](CO)NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[(2S)-1-(4-butoxycyclohexyl)oxy-3-hydroxypropan-2-yl]carbamate?
The InChIKey is IJQMYNOTRKEWAI-FHERZECASA-N. The full InChI is InChI=1S/C18H35NO5/c1-5-6-11-22-15-7-9-16(10-8-15)23-13-14(12-20)19-17(21)24-18(2,3)4/h14-16,20H,5-13H2,1-4H3,(H,19,21)/t14-,15?,16?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(4-butoxycyclohexyl)oxy-3-hydroxypropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(4-butoxycyclohexyl)oxy-3-hydroxypropan-2-yl]carbamate has a molecular weight of 345.48 g/mol, XLogP of 3.02, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(4-butoxycyclohexyl)oxy-3-hydroxypropan-2-yl]carbamate is sourced from PubChem (CID 122497549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).