hexyl N-[(3R)-2-carbamoyl-4-oxo-5-phenoxypent-1-en-3-yl]carbamate

C19H26N2O5 — CID 162387255

IUPAChexyl N-[(3R)-2-carbamoyl-4-oxo-5-phenoxypent-1-en-3-yl]carbamate
SMILESC=C(C(N)=O)[C@@H](NC(=O)OCCCCCC)C(=O)COc1ccccc1
InChIInChI=1S/C19H26N2O5/c1-3-4-5-9-12-25-19(24)21-17(14(2)18(20)23)16(22)13-26-15-10-7-6-8-11-15/h6-8,10-11,17H,2-5,9,12-13H2,1H3,(H2,20,23)(H,21,24)/t17-/m1/s1
InChIKeyZTIGUABUQLFTOF-QGZVFWFLSA-N
MW362.43 g/mol
LogP2.35
Rot. Bonds12

About hexyl N-[(3R)-2-carbamoyl-4-oxo-5-phenoxypent-1-en-3-yl]carbamate

hexyl N-[(3R)-2-carbamoyl-4-oxo-5-phenoxypent-1-en-3-yl]carbamate (PubChem CID 162387255) has the molecular formula C19H26N2O5 and a molecular weight of 362.43 g/mol. Its IUPAC name is hexyl N-[(3R)-2-carbamoyl-4-oxo-5-phenoxypent-1-en-3-yl]carbamate.

Molecular Properties

Compound Namehexyl N-[(3R)-2-carbamoyl-4-oxo-5-phenoxypent-1-en-3-yl]carbamate
PubChem CID162387255
Molecular FormulaC19H26N2O5
Molecular Weight362.43 g/mol
Exact Mass362.18
IUPAC Namehexyl N-[(3R)-2-carbamoyl-4-oxo-5-phenoxypent-1-en-3-yl]carbamate
SMILESC=C(C(N)=O)[C@@H](NC(=O)OCCCCCC)C(=O)COc1ccccc1
InChIInChI=1S/C19H26N2O5/c1-3-4-5-9-12-25-19(24)21-17(14(2)18(20)23)16(22)13-26-15-10-7-6-8-11-15/h6-8,10-11,17H,2-5,9,12-13H2,1H3,(H2,20,23)(H,21,24)/t17-/m1/s1
InChIKeyZTIGUABUQLFTOF-QGZVFWFLSA-N
XLogP2.35
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

hexyl N-[(3R)-2-carbamoyl-4,5-dioxo-5-(2-phenylethylamino)pent-1-en-3-yl]carbamate
CID 166884746
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CID 144950944
pentyl N-phenoxycarbamate
CID 175308591
butyl N-[2-[(2-phenoxyacetyl)amino]ethyl]carbamate
CID 108573944
N'-(4-dodecoxyphenyl)-N'-(4-phenoxyphenyl)oxamide
CID 91227714
dodecyl N-phenylcarbamate
CID 521818
pentoxybenzene;undecane
CID 174778179
nonyl 3-phenyl-2-(propoxycarbonylamino)propanoate
CID 6423362
butyl N-(1-phenylethyl)carbamate
CID 571821
dodecoxybenzene;ethene;hydrate
CID 174804981
ethene;nonoxybenzene;sulfane
CID 174919596
1-O-octyl 4-O-(2-phenoxyethyl) benzene-1,4-dicarboxylate
CID 91741815

Frequently Asked Questions

What is the IUPAC name of hexyl N-[(3R)-2-carbamoyl-4-oxo-5-phenoxypent-1-en-3-yl]carbamate?
The IUPAC name of hexyl N-[(3R)-2-carbamoyl-4-oxo-5-phenoxypent-1-en-3-yl]carbamate (CID 162387255) is hexyl N-[(3R)-2-carbamoyl-4-oxo-5-phenoxypent-1-en-3-yl]carbamate.
What is the SMILES notation for hexyl N-[(3R)-2-carbamoyl-4-oxo-5-phenoxypent-1-en-3-yl]carbamate?
The canonical SMILES for hexyl N-[(3R)-2-carbamoyl-4-oxo-5-phenoxypent-1-en-3-yl]carbamate is C=C(C(N)=O)[C@@H](NC(=O)OCCCCCC)C(=O)COc1ccccc1.
What is the InChIKey of hexyl N-[(3R)-2-carbamoyl-4-oxo-5-phenoxypent-1-en-3-yl]carbamate?
The InChIKey is ZTIGUABUQLFTOF-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H26N2O5/c1-3-4-5-9-12-25-19(24)21-17(14(2)18(20)23)16(22)13-26-15-10-7-6-8-11-15/h6-8,10-11,17H,2-5,9,12-13H2,1H3,(H2,20,23)(H,21,24)/t17-/m1/s1.
What are the key properties of hexyl N-[(3R)-2-carbamoyl-4-oxo-5-phenoxypent-1-en-3-yl]carbamate?
hexyl N-[(3R)-2-carbamoyl-4-oxo-5-phenoxypent-1-en-3-yl]carbamate has a molecular weight of 362.43 g/mol, XLogP of 2.35, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl N-[(3R)-2-carbamoyl-4-oxo-5-phenoxypent-1-en-3-yl]carbamate is sourced from PubChem (CID 162387255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).