tert-butyl N-phenylmethoxy-N-(5-prop-2-enoxypentyl)carbamate

C20H31NO4 — CID 44825450

IUPACtert-butyl N-phenylmethoxy-N-(5-prop-2-enoxypentyl)carbamate
SMILESC=CCOCCCCCN(OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H31NO4/c1-5-15-23-16-11-7-10-14-21(19(22)25-20(2,3)4)24-17-18-12-8-6-9-13-18/h5-6,8-9,12-13H,1,7,10-11,14-17H2,2-4H3
InChIKeyJHLJOENKEYOJLF-UHFFFAOYSA-N
MW349.47 g/mol
LogP4.73
Rot. Bonds11

About tert-butyl N-phenylmethoxy-N-(5-prop-2-enoxypentyl)carbamate

tert-butyl N-phenylmethoxy-N-(5-prop-2-enoxypentyl)carbamate (PubChem CID 44825450) has the molecular formula C20H31NO4 and a molecular weight of 349.47 g/mol. Its IUPAC name is tert-butyl N-phenylmethoxy-N-(5-prop-2-enoxypentyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-phenylmethoxy-N-(5-prop-2-enoxypentyl)carbamate
PubChem CID44825450
Molecular FormulaC20H31NO4
Molecular Weight349.47 g/mol
Exact Mass349.23
IUPAC Nametert-butyl N-phenylmethoxy-N-(5-prop-2-enoxypentyl)carbamate
SMILESC=CCOCCCCCN(OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H31NO4/c1-5-15-23-16-11-7-10-14-21(19(22)25-20(2,3)4)24-17-18-12-8-6-9-13-18/h5-6,8-9,12-13H,1,7,10-11,14-17H2,2-4H3
InChIKeyJHLJOENKEYOJLF-UHFFFAOYSA-N
XLogP4.73
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-phenylmethoxy-N-(5-prop-2-enoxypentyl)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

(5-Aminopentyl)(phenylmethoxy)carbamic acid tert-butyl ester
CID 10979777
3-((Benzyloxy)((tert-butoxy)carbonyl)amino)propanoic acid
CID 44825447
tert-Butyl 4-(benzyloxy)piperidine-1-carboxylate
CID 11694980
Tert-butyl benzyloxy(5-(benzyloxy)pentyl)carbamate
CID 10524978
Tert-butyl 5-(((benzyloxy)carbonyl)amino)pentanoate
CID 10638439
Benzyl 1,2-oxazinane-2-carboxylate
CID 117988953
tert-butyl N-(1-phenylmethoxypentadecyl)carbamate
CID 44322467
benzyl N,N-dipropylcarbamate
CID 11846245
Tert-butyl 5-fluoro-4-methylidene-6-phenyloxazinane-2-carboxylate
CID 135009249
tert-butyl (5R,6S)-5-fluoro-4-methylidene-6-phenyloxazinane-2-carboxylate
CID 135009708
tert-butyl (5R,6S)-5-fluoro-5-methyl-4-methylidene-6-phenyloxazinane-2-carboxylate
CID 135009709
benzyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-prop-2-enylcarbamate
CID 14266444

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-phenylmethoxy-N-(5-prop-2-enoxypentyl)carbamate?
The IUPAC name of tert-butyl N-phenylmethoxy-N-(5-prop-2-enoxypentyl)carbamate (CID 44825450) is tert-butyl N-phenylmethoxy-N-(5-prop-2-enoxypentyl)carbamate.
What is the SMILES notation for tert-butyl N-phenylmethoxy-N-(5-prop-2-enoxypentyl)carbamate?
The canonical SMILES for tert-butyl N-phenylmethoxy-N-(5-prop-2-enoxypentyl)carbamate is C=CCOCCCCCN(OCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-phenylmethoxy-N-(5-prop-2-enoxypentyl)carbamate?
The InChIKey is JHLJOENKEYOJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO4/c1-5-15-23-16-11-7-10-14-21(19(22)25-20(2,3)4)24-17-18-12-8-6-9-13-18/h5-6,8-9,12-13H,1,7,10-11,14-17H2,2-4H3.
What are the key properties of tert-butyl N-phenylmethoxy-N-(5-prop-2-enoxypentyl)carbamate?
tert-butyl N-phenylmethoxy-N-(5-prop-2-enoxypentyl)carbamate has a molecular weight of 349.47 g/mol, XLogP of 4.73, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-phenylmethoxy-N-(5-prop-2-enoxypentyl)carbamate is sourced from PubChem (CID 44825450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).