tert-butyl N-[2-[(Z)-7-chloro-6-fluorohept-5-enoxy]propan-2-yl]carbamate

C15H27ClFNO3 — CID 142172574

IUPACtert-butyl N-[2-[(Z)-7-chloro-6-fluorohept-5-enoxy]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C)(C)OCCCC/C=C(\F)CCl
InChIInChI=1S/C15H27ClFNO3/c1-14(2,3)21-13(19)18-15(4,5)20-10-8-6-7-9-12(17)11-16/h9H,6-8,10-11H2,1-5H3,(H,18,19)/b12-9-
InChIKeyHSKPGJFSHOXSJZ-XFXZXTDPSA-N
MW323.84 g/mol
LogP4.53
Rot. Bonds8

About tert-butyl N-[2-[(Z)-7-chloro-6-fluorohept-5-enoxy]propan-2-yl]carbamate

tert-butyl N-[2-[(Z)-7-chloro-6-fluorohept-5-enoxy]propan-2-yl]carbamate (PubChem CID 142172574) has the molecular formula C15H27ClFNO3 and a molecular weight of 323.84 g/mol. Its IUPAC name is tert-butyl N-[2-[(Z)-7-chloro-6-fluorohept-5-enoxy]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(Z)-7-chloro-6-fluorohept-5-enoxy]propan-2-yl]carbamate
PubChem CID142172574
Molecular FormulaC15H27ClFNO3
Molecular Weight323.84 g/mol
Exact Mass323.17
IUPAC Nametert-butyl N-[2-[(Z)-7-chloro-6-fluorohept-5-enoxy]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C)(C)OCCCC/C=C(\F)CCl
InChIInChI=1S/C15H27ClFNO3/c1-14(2,3)21-13(19)18-15(4,5)20-10-8-6-7-9-12(17)11-16/h9H,6-8,10-11H2,1-5H3,(H,18,19)/b12-9-
InChIKeyHSKPGJFSHOXSJZ-XFXZXTDPSA-N
XLogP4.53
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.84
LogP ≤ 54.53
H-Bond Donors ≤ 51
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl N-[2-(chloromethyl)-3-fluoroprop-2-enyl]carbamate
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tert-butyl N-(3-fluoro-4-hydroxybut-2-enyl)carbamate
CID 71437553
ethyl 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
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tert-butyl N-(3,3,3-trifluoro-2-oxopropyl)carbamate
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tert-butyl N-[3-(6-oxohexylamino)propyl]carbamate
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2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoic acid
CID 154272806
tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]carbamate
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tert-butyl N-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 170540588
tert-butyl N-(3-ethyl-8-fluoro-4-oxooctan-3-yl)carbamate
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tert-butyl N-[2-[[(1Z)-7-methylocta-1,6-dienyl]amino]-2-oxoethyl]carbamate
CID 143824432

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(Z)-7-chloro-6-fluorohept-5-enoxy]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[2-[(Z)-7-chloro-6-fluorohept-5-enoxy]propan-2-yl]carbamate (CID 142172574) is tert-butyl N-[2-[(Z)-7-chloro-6-fluorohept-5-enoxy]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(Z)-7-chloro-6-fluorohept-5-enoxy]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(Z)-7-chloro-6-fluorohept-5-enoxy]propan-2-yl]carbamate is CC(C)(C)OC(=O)NC(C)(C)OCCCC/C=C(\F)CCl.
What is the InChIKey of tert-butyl N-[2-[(Z)-7-chloro-6-fluorohept-5-enoxy]propan-2-yl]carbamate?
The InChIKey is HSKPGJFSHOXSJZ-XFXZXTDPSA-N. The full InChI is InChI=1S/C15H27ClFNO3/c1-14(2,3)21-13(19)18-15(4,5)20-10-8-6-7-9-12(17)11-16/h9H,6-8,10-11H2,1-5H3,(H,18,19)/b12-9-.
What are the key properties of tert-butyl N-[2-[(Z)-7-chloro-6-fluorohept-5-enoxy]propan-2-yl]carbamate?
tert-butyl N-[2-[(Z)-7-chloro-6-fluorohept-5-enoxy]propan-2-yl]carbamate has a molecular weight of 323.84 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(Z)-7-chloro-6-fluorohept-5-enoxy]propan-2-yl]carbamate is sourced from PubChem (CID 142172574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).