tert-butyl N-[1-[2-chloro-7-[(E)-4-fluoro-3-methylbut-2-enyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate

C22H32ClFN4O2 — CID 87214101

IUPACtert-butyl N-[1-[2-chloro-7-[(E)-4-fluoro-3-methylbut-2-enyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESC/C(=C\CC1CCc2c1nc(Cl)nc2N1CCC(N(C)C(=O)OC(C)(C)C)C1)CF
InChIInChI=1S/C22H32ClFN4O2/c1-14(12-24)6-7-15-8-9-17-18(15)25-20(23)26-19(17)28-11-10-16(13-28)27(5)21(29)30-22(2,3)4/h6,15-16H,7-13H2,1-5H3/b14-6+
InChIKeyQICUVIPKPOJTPQ-MKMNVTDBSA-N
MW438.98 g/mol
LogP4.91
Rot. Bonds5

About tert-butyl N-[1-[2-chloro-7-[(E)-4-fluoro-3-methylbut-2-enyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate

tert-butyl N-[1-[2-chloro-7-[(E)-4-fluoro-3-methylbut-2-enyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 87214101) has the molecular formula C22H32ClFN4O2 and a molecular weight of 438.98 g/mol. Its IUPAC name is tert-butyl N-[1-[2-chloro-7-[(E)-4-fluoro-3-methylbut-2-enyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-chloro-7-[(E)-4-fluoro-3-methylbut-2-enyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate
PubChem CID87214101
Molecular FormulaC22H32ClFN4O2
Molecular Weight438.98 g/mol
Exact Mass438.22
IUPAC Nametert-butyl N-[1-[2-chloro-7-[(E)-4-fluoro-3-methylbut-2-enyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESC/C(=C\CC1CCc2c1nc(Cl)nc2N1CCC(N(C)C(=O)OC(C)(C)C)C1)CF
InChIInChI=1S/C22H32ClFN4O2/c1-14(12-24)6-7-15-8-9-17-18(15)25-20(23)26-19(17)28-11-10-16(13-28)27(5)21(29)30-22(2,3)4/h6,15-16H,7-13H2,1-5H3/b14-6+
InChIKeyQICUVIPKPOJTPQ-MKMNVTDBSA-N
XLogP4.91
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.98
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-chloro-7-[(E)-4-fluoro-3-methylbut-2-enyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-[2-chloro-7-[(E)-4-fluoro-3-methylbut-2-enyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate (CID 87214101) is tert-butyl N-[1-[2-chloro-7-[(E)-4-fluoro-3-methylbut-2-enyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[2-chloro-7-[(E)-4-fluoro-3-methylbut-2-enyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-[2-chloro-7-[(E)-4-fluoro-3-methylbut-2-enyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate is C/C(=C\CC1CCc2c1nc(Cl)nc2N1CCC(N(C)C(=O)OC(C)(C)C)C1)CF.
What is the InChIKey of tert-butyl N-[1-[2-chloro-7-[(E)-4-fluoro-3-methylbut-2-enyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate?
The InChIKey is QICUVIPKPOJTPQ-MKMNVTDBSA-N. The full InChI is InChI=1S/C22H32ClFN4O2/c1-14(12-24)6-7-15-8-9-17-18(15)25-20(23)26-19(17)28-11-10-16(13-28)27(5)21(29)30-22(2,3)4/h6,15-16H,7-13H2,1-5H3/b14-6+.
What are the key properties of tert-butyl N-[1-[2-chloro-7-[(E)-4-fluoro-3-methylbut-2-enyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate?
tert-butyl N-[1-[2-chloro-7-[(E)-4-fluoro-3-methylbut-2-enyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 438.98 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-chloro-7-[(E)-4-fluoro-3-methylbut-2-enyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 87214101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).