butyl 2-(3-chloropropoxycarbonylamino)-2-cyclohexylacetate

C16H28ClNO4 — CID 91736802

IUPACbutyl 2-(3-chloropropoxycarbonylamino)-2-cyclohexylacetate
SMILESCCCCOC(=O)C(NC(=O)OCCCCl)C1CCCCC1
InChIInChI=1S/C16H28ClNO4/c1-2-3-11-21-15(19)14(13-8-5-4-6-9-13)18-16(20)22-12-7-10-17/h13-14H,2-12H2,1H3,(H,18,20)
InChIKeyMSMPHNKADJWGSM-UHFFFAOYSA-N
MW333.86 g/mol
LogP3.63
Rot. Bonds9

About butyl 2-(3-chloropropoxycarbonylamino)-2-cyclohexylacetate

butyl 2-(3-chloropropoxycarbonylamino)-2-cyclohexylacetate (PubChem CID 91736802) has the molecular formula C16H28ClNO4 and a molecular weight of 333.86 g/mol. Its IUPAC name is butyl 2-(3-chloropropoxycarbonylamino)-2-cyclohexylacetate.

Molecular Properties

Compound Namebutyl 2-(3-chloropropoxycarbonylamino)-2-cyclohexylacetate
PubChem CID91736802
Molecular FormulaC16H28ClNO4
Molecular Weight333.86 g/mol
Exact Mass333.17
IUPAC Namebutyl 2-(3-chloropropoxycarbonylamino)-2-cyclohexylacetate
SMILESCCCCOC(=O)C(NC(=O)OCCCCl)C1CCCCC1
InChIInChI=1S/C16H28ClNO4/c1-2-3-11-21-15(19)14(13-8-5-4-6-9-13)18-16(20)22-12-7-10-17/h13-14H,2-12H2,1H3,(H,18,20)
InChIKeyMSMPHNKADJWGSM-UHFFFAOYSA-N
XLogP3.63
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.86
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butyl 2-(3-chloropropoxycarbonylamino)-2-cyclohexylacetate 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

decyl 2-(3-chloropropoxycarbonylamino)-2-cyclohexylacetate
CID 91736837
dodecyl 2-cyclohexyl-2-(propoxycarbonylamino)acetate
CID 91732540
pentyl 2-(but-3-enoxycarbonylamino)-2-cyclohexylacetate
CID 91734175
heptyl 2-(but-3-enoxycarbonylamino)-2-cyclohexylacetate
CID 91734178
hexadecyl 2-(but-3-ynoxycarbonylamino)-2-cyclohexylacetate
CID 91734026
(2R)-2-(butoxycarbonylamino)-2-cyclopropylacetate
CID 86307477
octadecyl N-cyclohexylcarbamate
CID 70449091
octyl N-cyclohexylcarbamate
CID 141434119
butyl (2R)-2-cyclopentyl-2-hydroxyacetate
CID 177105637
chloromethyl 2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 165440604
octyl 2-cyclohexyl-2-[(2,3,4-trifluorobenzoyl)amino]acetate
CID 91740095
butyl N-(4-formylcyclohexyl)carbamate
CID 87266632

Frequently Asked Questions

What is the IUPAC name of butyl 2-(3-chloropropoxycarbonylamino)-2-cyclohexylacetate?
The IUPAC name of butyl 2-(3-chloropropoxycarbonylamino)-2-cyclohexylacetate (CID 91736802) is butyl 2-(3-chloropropoxycarbonylamino)-2-cyclohexylacetate.
What is the SMILES notation for butyl 2-(3-chloropropoxycarbonylamino)-2-cyclohexylacetate?
The canonical SMILES for butyl 2-(3-chloropropoxycarbonylamino)-2-cyclohexylacetate is CCCCOC(=O)C(NC(=O)OCCCCl)C1CCCCC1.
What is the InChIKey of butyl 2-(3-chloropropoxycarbonylamino)-2-cyclohexylacetate?
The InChIKey is MSMPHNKADJWGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28ClNO4/c1-2-3-11-21-15(19)14(13-8-5-4-6-9-13)18-16(20)22-12-7-10-17/h13-14H,2-12H2,1H3,(H,18,20).
What are the key properties of butyl 2-(3-chloropropoxycarbonylamino)-2-cyclohexylacetate?
butyl 2-(3-chloropropoxycarbonylamino)-2-cyclohexylacetate has a molecular weight of 333.86 g/mol, XLogP of 3.63, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(3-chloropropoxycarbonylamino)-2-cyclohexylacetate is sourced from PubChem (CID 91736802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).