tert-butyl N-[4-chloro-3-(2-propoxyethoxy)phenyl]carbamate

C16H24ClNO4 — CID 163546426

IUPACtert-butyl N-[4-chloro-3-(2-propoxyethoxy)phenyl]carbamate
SMILESCCCOCCOc1cc(NC(=O)OC(C)(C)C)ccc1Cl
InChIInChI=1S/C16H24ClNO4/c1-5-8-20-9-10-21-14-11-12(6-7-13(14)17)18-15(19)22-16(2,3)4/h6-7,11H,5,8-10H2,1-4H3,(H,18,19)
InChIKeyYIPINAJNTXJCDI-UHFFFAOYSA-N
MW329.82 g/mol
LogP4.49
Rot. Bonds7

About tert-butyl N-[4-chloro-3-(2-propoxyethoxy)phenyl]carbamate

tert-butyl N-[4-chloro-3-(2-propoxyethoxy)phenyl]carbamate (PubChem CID 163546426) has the molecular formula C16H24ClNO4 and a molecular weight of 329.82 g/mol. Its IUPAC name is tert-butyl N-[4-chloro-3-(2-propoxyethoxy)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-chloro-3-(2-propoxyethoxy)phenyl]carbamate
PubChem CID163546426
Molecular FormulaC16H24ClNO4
Molecular Weight329.82 g/mol
Exact Mass329.14
IUPAC Nametert-butyl N-[4-chloro-3-(2-propoxyethoxy)phenyl]carbamate
SMILESCCCOCCOc1cc(NC(=O)OC(C)(C)C)ccc1Cl
InChIInChI=1S/C16H24ClNO4/c1-5-8-20-9-10-21-14-11-12(6-7-13(14)17)18-15(19)22-16(2,3)4/h6-7,11H,5,8-10H2,1-4H3,(H,18,19)
InChIKeyYIPINAJNTXJCDI-UHFFFAOYSA-N
XLogP4.49
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.82
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl N-[2-(4-chloro-3-methylanilino)-2-oxoethyl]carbamate
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[2-chloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl methanesulfonate
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tert-butyl N-[3-amino-4-[2-(2-amino-5-methylphenoxy)ethoxy]phenyl]carbamate
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tert-butyl N-[4-(2-methoxyethoxy)phenyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-chloro-3-(2-propoxyethoxy)phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-chloro-3-(2-propoxyethoxy)phenyl]carbamate (CID 163546426) is tert-butyl N-[4-chloro-3-(2-propoxyethoxy)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-chloro-3-(2-propoxyethoxy)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-chloro-3-(2-propoxyethoxy)phenyl]carbamate is CCCOCCOc1cc(NC(=O)OC(C)(C)C)ccc1Cl.
What is the InChIKey of tert-butyl N-[4-chloro-3-(2-propoxyethoxy)phenyl]carbamate?
The InChIKey is YIPINAJNTXJCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO4/c1-5-8-20-9-10-21-14-11-12(6-7-13(14)17)18-15(19)22-16(2,3)4/h6-7,11H,5,8-10H2,1-4H3,(H,18,19).
What are the key properties of tert-butyl N-[4-chloro-3-(2-propoxyethoxy)phenyl]carbamate?
tert-butyl N-[4-chloro-3-(2-propoxyethoxy)phenyl]carbamate has a molecular weight of 329.82 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-chloro-3-(2-propoxyethoxy)phenyl]carbamate is sourced from PubChem (CID 163546426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).