tert-butyl N-[1-[6-fluoro-1-[3-(3-methoxycyclobutyl)prop-2-enyl]benzimidazol-2-yl]ethyl]carbamate

C22H30FN3O3 — CID 123349458

IUPACtert-butyl N-[1-[6-fluoro-1-[3-(3-methoxycyclobutyl)prop-2-enyl]benzimidazol-2-yl]ethyl]carbamate
SMILESCOC1CC(C=CCn2c(C(C)NC(=O)OC(C)(C)C)nc3ccc(F)cc32)C1
InChIInChI=1S/C22H30FN3O3/c1-14(24-21(27)29-22(2,3)4)20-25-18-9-8-16(23)13-19(18)26(20)10-6-7-15-11-17(12-15)28-5/h6-9,13-15,17H,10-12H2,1-5H3,(H,24,27)
InChIKeyDPXFCKPWBHLDHF-UHFFFAOYSA-N
MW403.50 g/mol
LogP4.74
Rot. Bonds6

About tert-butyl N-[1-[6-fluoro-1-[3-(3-methoxycyclobutyl)prop-2-enyl]benzimidazol-2-yl]ethyl]carbamate

tert-butyl N-[1-[6-fluoro-1-[3-(3-methoxycyclobutyl)prop-2-enyl]benzimidazol-2-yl]ethyl]carbamate (PubChem CID 123349458) has the molecular formula C22H30FN3O3 and a molecular weight of 403.50 g/mol. Its IUPAC name is tert-butyl N-[1-[6-fluoro-1-[3-(3-methoxycyclobutyl)prop-2-enyl]benzimidazol-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[6-fluoro-1-[3-(3-methoxycyclobutyl)prop-2-enyl]benzimidazol-2-yl]ethyl]carbamate
PubChem CID123349458
Molecular FormulaC22H30FN3O3
Molecular Weight403.50 g/mol
Exact Mass403.23
IUPAC Nametert-butyl N-[1-[6-fluoro-1-[3-(3-methoxycyclobutyl)prop-2-enyl]benzimidazol-2-yl]ethyl]carbamate
SMILESCOC1CC(C=CCn2c(C(C)NC(=O)OC(C)(C)C)nc3ccc(F)cc32)C1
InChIInChI=1S/C22H30FN3O3/c1-14(24-21(27)29-22(2,3)4)20-25-18-9-8-16(23)13-19(18)26(20)10-6-7-15-11-17(12-15)28-5/h6-9,13-15,17H,10-12H2,1-5H3,(H,24,27)
InChIKeyDPXFCKPWBHLDHF-UHFFFAOYSA-N
XLogP4.74
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[1-(cyclopropylmethyl)-6-fluorobenzimidazol-2-yl]ethyl]carbamate
CID 123697961
tert-butyl N-[1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]carbamate
CID 73098567
tert-butyl N-[1-(6-fluoro-1-pyridin-2-ylbenzimidazol-2-yl)-2-methoxyethyl]carbamate
CID 77456455
tert-butyl N-[1-(6-fluoro-1-phenylbenzimidazol-2-yl)-2-phenylmethoxypropyl]carbamate
CID 77456112
tert-butyl N-[1-(6-fluoro-1-pyridin-2-ylbenzimidazol-2-yl)propyl]carbamate
CID 77456065
tert-butyl N-[(1R)-1-(5-fluoro-1-oxidopyridin-1-ium-2-yl)ethyl]carbamate
CID 86657026
tert-butyl N-[1-(2,5-difluorophenyl)ethyl]carbamate
CID 63787990
tert-butyl N-[(1S)-1-[5-chloro-3-(5-fluoro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 140645682
tert-butyl N-[1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90235358
tert-butyl N-[1-(4-fluorophenyl)ethyl]carbamate
CID 63787964
tert-butyl N-[(1S)-1-[5-chloro-3-[2-(dimethylamino)ethyl]-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 154441345
tert-butyl N-[1-(5-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]carbamate
CID 123348346

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[6-fluoro-1-[3-(3-methoxycyclobutyl)prop-2-enyl]benzimidazol-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[6-fluoro-1-[3-(3-methoxycyclobutyl)prop-2-enyl]benzimidazol-2-yl]ethyl]carbamate (CID 123349458) is tert-butyl N-[1-[6-fluoro-1-[3-(3-methoxycyclobutyl)prop-2-enyl]benzimidazol-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[6-fluoro-1-[3-(3-methoxycyclobutyl)prop-2-enyl]benzimidazol-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[6-fluoro-1-[3-(3-methoxycyclobutyl)prop-2-enyl]benzimidazol-2-yl]ethyl]carbamate is COC1CC(C=CCn2c(C(C)NC(=O)OC(C)(C)C)nc3ccc(F)cc32)C1.
What is the InChIKey of tert-butyl N-[1-[6-fluoro-1-[3-(3-methoxycyclobutyl)prop-2-enyl]benzimidazol-2-yl]ethyl]carbamate?
The InChIKey is DPXFCKPWBHLDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN3O3/c1-14(24-21(27)29-22(2,3)4)20-25-18-9-8-16(23)13-19(18)26(20)10-6-7-15-11-17(12-15)28-5/h6-9,13-15,17H,10-12H2,1-5H3,(H,24,27).
What are the key properties of tert-butyl N-[1-[6-fluoro-1-[3-(3-methoxycyclobutyl)prop-2-enyl]benzimidazol-2-yl]ethyl]carbamate?
tert-butyl N-[1-[6-fluoro-1-[3-(3-methoxycyclobutyl)prop-2-enyl]benzimidazol-2-yl]ethyl]carbamate has a molecular weight of 403.50 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[6-fluoro-1-[3-(3-methoxycyclobutyl)prop-2-enyl]benzimidazol-2-yl]ethyl]carbamate is sourced from PubChem (CID 123349458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).