tert-butyl N-[(1R,2S)-1-[(1E)-cycloocten-1-yl]-1,3-dihydroxypropan-2-yl]carbamate

C16H29NO4 — CID 87956739

IUPACtert-butyl N-[(1R,2S)-1-[(1E)-cycloocten-1-yl]-1,3-dihydroxypropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CO)[C@H](O)/C1=C/CCCCCC1
InChIInChI=1S/C16H29NO4/c1-16(2,3)21-15(20)17-13(11-18)14(19)12-9-7-5-4-6-8-10-12/h9,13-14,18-19H,4-8,10-11H2,1-3H3,(H,17,20)/b12-9+/t13-,14+/m0/s1
InChIKeyHEOXXMCLSQKKBK-UYEGUDHTSA-N
MW299.41 g/mol
LogP2.51
Rot. Bonds4

About tert-butyl N-[(1R,2S)-1-[(1E)-cycloocten-1-yl]-1,3-dihydroxypropan-2-yl]carbamate

tert-butyl N-[(1R,2S)-1-[(1E)-cycloocten-1-yl]-1,3-dihydroxypropan-2-yl]carbamate (PubChem CID 87956739) has the molecular formula C16H29NO4 and a molecular weight of 299.41 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S)-1-[(1E)-cycloocten-1-yl]-1,3-dihydroxypropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S)-1-[(1E)-cycloocten-1-yl]-1,3-dihydroxypropan-2-yl]carbamate
PubChem CID87956739
Molecular FormulaC16H29NO4
Molecular Weight299.41 g/mol
Exact Mass299.21
IUPAC Nametert-butyl N-[(1R,2S)-1-[(1E)-cycloocten-1-yl]-1,3-dihydroxypropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CO)[C@H](O)/C1=C/CCCCCC1
InChIInChI=1S/C16H29NO4/c1-16(2,3)21-15(20)17-13(11-18)14(19)12-9-7-5-4-6-8-10-12/h9,13-14,18-19H,4-8,10-11H2,1-3H3,(H,17,20)/b12-9+/t13-,14+/m0/s1
InChIKeyHEOXXMCLSQKKBK-UYEGUDHTSA-N
XLogP2.51
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S)-1-[(1E)-cycloocten-1-yl]-1,3-dihydroxypropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2S)-1-[(1E)-cycloocten-1-yl]-1,3-dihydroxypropan-2-yl]carbamate (CID 87956739) is tert-butyl N-[(1R,2S)-1-[(1E)-cycloocten-1-yl]-1,3-dihydroxypropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2S)-1-[(1E)-cycloocten-1-yl]-1,3-dihydroxypropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2S)-1-[(1E)-cycloocten-1-yl]-1,3-dihydroxypropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CO)[C@H](O)/C1=C/CCCCCC1.
What is the InChIKey of tert-butyl N-[(1R,2S)-1-[(1E)-cycloocten-1-yl]-1,3-dihydroxypropan-2-yl]carbamate?
The InChIKey is HEOXXMCLSQKKBK-UYEGUDHTSA-N. The full InChI is InChI=1S/C16H29NO4/c1-16(2,3)21-15(20)17-13(11-18)14(19)12-9-7-5-4-6-8-10-12/h9,13-14,18-19H,4-8,10-11H2,1-3H3,(H,17,20)/b12-9+/t13-,14+/m0/s1.
What are the key properties of tert-butyl N-[(1R,2S)-1-[(1E)-cycloocten-1-yl]-1,3-dihydroxypropan-2-yl]carbamate?
tert-butyl N-[(1R,2S)-1-[(1E)-cycloocten-1-yl]-1,3-dihydroxypropan-2-yl]carbamate has a molecular weight of 299.41 g/mol, XLogP of 2.51, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2S)-1-[(1E)-cycloocten-1-yl]-1,3-dihydroxypropan-2-yl]carbamate is sourced from PubChem (CID 87956739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).