tert-butyl N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhex-5-en-2-yl]carbamate

C17H31NO4 — CID 15042544

IUPACtert-butyl N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhex-5-en-2-yl]carbamate
SMILESC=C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H31NO4/c1-5-14(19)15(20)13(11-12-9-7-6-8-10-12)18-16(21)22-17(2,3)4/h5,12-15,19-20H,1,6-11H2,2-4H3,(H,18,21)/t13-,14-,15+/m0/s1
InChIKeyMKVUJOZXCPXVGB-SOUVJXGZSA-N
MW313.44 g/mol
LogP2.76
Rot. Bonds6

About tert-butyl N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhex-5-en-2-yl]carbamate

tert-butyl N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhex-5-en-2-yl]carbamate (PubChem CID 15042544) has the molecular formula C17H31NO4 and a molecular weight of 313.44 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhex-5-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhex-5-en-2-yl]carbamate
PubChem CID15042544
Molecular FormulaC17H31NO4
Molecular Weight313.44 g/mol
Exact Mass313.23
IUPAC Nametert-butyl N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhex-5-en-2-yl]carbamate
SMILESC=C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H31NO4/c1-5-14(19)15(20)13(11-12-9-7-6-8-10-12)18-16(21)22-17(2,3)4/h5,12-15,19-20H,1,6-11H2,2-4H3,(H,18,21)/t13-,14-,15+/m0/s1
InChIKeyMKVUJOZXCPXVGB-SOUVJXGZSA-N
XLogP2.76
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 52.76
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-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhex-5-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhex-5-en-2-yl]carbamate (CID 15042544) is tert-butyl N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhex-5-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhex-5-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhex-5-en-2-yl]carbamate is C=C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhex-5-en-2-yl]carbamate?
The InChIKey is MKVUJOZXCPXVGB-SOUVJXGZSA-N. The full InChI is InChI=1S/C17H31NO4/c1-5-14(19)15(20)13(11-12-9-7-6-8-10-12)18-16(21)22-17(2,3)4/h5,12-15,19-20H,1,6-11H2,2-4H3,(H,18,21)/t13-,14-,15+/m0/s1.
What are the key properties of tert-butyl N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhex-5-en-2-yl]carbamate?
tert-butyl N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhex-5-en-2-yl]carbamate has a molecular weight of 313.44 g/mol, XLogP of 2.76, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhex-5-en-2-yl]carbamate is sourced from PubChem (CID 15042544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).