tert-butyl N-[(4R,5S)-5-chloro-4-hydroxytetradec-2-ynyl]carbamate

C19H34ClNO3 — CID 102195813

IUPACtert-butyl N-[(4R,5S)-5-chloro-4-hydroxytetradec-2-ynyl]carbamate
SMILESCCCCCCCCC[C@H](Cl)[C@H](O)C#CCNC(=O)OC(C)(C)C
InChIInChI=1S/C19H34ClNO3/c1-5-6-7-8-9-10-11-13-16(20)17(22)14-12-15-21-18(23)24-19(2,3)4/h16-17,22H,5-11,13,15H2,1-4H3,(H,21,23)/t16-,17+/m0/s1
InChIKeyFMESWJXBBMMPAP-DLBZAZTESA-N
MW359.94 g/mol
LogP4.62
Rot. Bonds10

About tert-butyl N-[(4R,5S)-5-chloro-4-hydroxytetradec-2-ynyl]carbamate

tert-butyl N-[(4R,5S)-5-chloro-4-hydroxytetradec-2-ynyl]carbamate (PubChem CID 102195813) has the molecular formula C19H34ClNO3 and a molecular weight of 359.94 g/mol. Its IUPAC name is tert-butyl N-[(4R,5S)-5-chloro-4-hydroxytetradec-2-ynyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4R,5S)-5-chloro-4-hydroxytetradec-2-ynyl]carbamate
PubChem CID102195813
Molecular FormulaC19H34ClNO3
Molecular Weight359.94 g/mol
Exact Mass359.22
IUPAC Nametert-butyl N-[(4R,5S)-5-chloro-4-hydroxytetradec-2-ynyl]carbamate
SMILESCCCCCCCCC[C@H](Cl)[C@H](O)C#CCNC(=O)OC(C)(C)C
InChIInChI=1S/C19H34ClNO3/c1-5-6-7-8-9-10-11-13-16(20)17(22)14-12-15-21-18(23)24-19(2,3)4/h16-17,22H,5-11,13,15H2,1-4H3,(H,21,23)/t16-,17+/m0/s1
InChIKeyFMESWJXBBMMPAP-DLBZAZTESA-N
XLogP4.62
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.94
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(4R,5S)-5-chloro-4-hydroxytetradec-2-ynyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[4-(butylamino)but-2-ynyl]carbamate
CID 155407048
(2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]octanoic acid
CID 102076905
2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octanoic acid
CID 155121101
tert-butyl N-nonylcarbamate;ethane
CID 168941348
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-hexyldecanoate
CID 177295744
tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]decyl]carbamate
CID 151817419
tert-butyl N-[(2R,3S)-1,3-dihydroxydodecan-2-yl]carbamate
CID 138976837
tert-butyl N-pentylcarbamate;bis(pentane)
CID 171066640
tert-butyl N-(2-hydroxyhexyl)carbamate
CID 130004068
hexadecan-8-yl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 134607308
tert-butyl N-[(2R)-heptan-2-yl]carbamate
CID 25171533
tert-butyl 2-(decylamino)decanoate
CID 151255865

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4R,5S)-5-chloro-4-hydroxytetradec-2-ynyl]carbamate?
The IUPAC name of tert-butyl N-[(4R,5S)-5-chloro-4-hydroxytetradec-2-ynyl]carbamate (CID 102195813) is tert-butyl N-[(4R,5S)-5-chloro-4-hydroxytetradec-2-ynyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4R,5S)-5-chloro-4-hydroxytetradec-2-ynyl]carbamate?
The canonical SMILES for tert-butyl N-[(4R,5S)-5-chloro-4-hydroxytetradec-2-ynyl]carbamate is CCCCCCCCC[C@H](Cl)[C@H](O)C#CCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(4R,5S)-5-chloro-4-hydroxytetradec-2-ynyl]carbamate?
The InChIKey is FMESWJXBBMMPAP-DLBZAZTESA-N. The full InChI is InChI=1S/C19H34ClNO3/c1-5-6-7-8-9-10-11-13-16(20)17(22)14-12-15-21-18(23)24-19(2,3)4/h16-17,22H,5-11,13,15H2,1-4H3,(H,21,23)/t16-,17+/m0/s1.
What are the key properties of tert-butyl N-[(4R,5S)-5-chloro-4-hydroxytetradec-2-ynyl]carbamate?
tert-butyl N-[(4R,5S)-5-chloro-4-hydroxytetradec-2-ynyl]carbamate has a molecular weight of 359.94 g/mol, XLogP of 4.62, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4R,5S)-5-chloro-4-hydroxytetradec-2-ynyl]carbamate is sourced from PubChem (CID 102195813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).