tert-butyl 4-[4-(cyclopropanecarbonylamino)-2-pyrrolidin-1-ylbenzoyl]-3-(3-fluorophenyl)piperazine-1-carboxylate

C30H37FN4O4 — CID 167526020

IUPACtert-butyl 4-[4-(cyclopropanecarbonylamino)-2-pyrrolidin-1-ylbenzoyl]-3-(3-fluorophenyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(NC(=O)C3CC3)cc2N2CCCC2)C(c2cccc(F)c2)C1
InChIInChI=1S/C30H37FN4O4/c1-30(2,3)39-29(38)34-15-16-35(26(19-34)21-7-6-8-22(31)17-21)28(37)24-12-11-23(32-27(36)20-9-10-20)18-25(24)33-13-4-5-14-33/h6-8,11-12,17-18,20,26H,4-5,9-10,13-16,19H2,1-3H3,(H,32,36)
InChIKeyCDSIAEMLYATQEQ-UHFFFAOYSA-N
MW536.65 g/mol
LogP5.21
Rot. Bonds5

About tert-butyl 4-[4-(cyclopropanecarbonylamino)-2-pyrrolidin-1-ylbenzoyl]-3-(3-fluorophenyl)piperazine-1-carboxylate

tert-butyl 4-[4-(cyclopropanecarbonylamino)-2-pyrrolidin-1-ylbenzoyl]-3-(3-fluorophenyl)piperazine-1-carboxylate (PubChem CID 167526020) has the molecular formula C30H37FN4O4 and a molecular weight of 536.65 g/mol. Its IUPAC name is tert-butyl 4-[4-(cyclopropanecarbonylamino)-2-pyrrolidin-1-ylbenzoyl]-3-(3-fluorophenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(cyclopropanecarbonylamino)-2-pyrrolidin-1-ylbenzoyl]-3-(3-fluorophenyl)piperazine-1-carboxylate
PubChem CID167526020
Molecular FormulaC30H37FN4O4
Molecular Weight536.65 g/mol
Exact Mass536.28
IUPAC Nametert-butyl 4-[4-(cyclopropanecarbonylamino)-2-pyrrolidin-1-ylbenzoyl]-3-(3-fluorophenyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(NC(=O)C3CC3)cc2N2CCCC2)C(c2cccc(F)c2)C1
InChIInChI=1S/C30H37FN4O4/c1-30(2,3)39-29(38)34-15-16-35(26(19-34)21-7-6-8-22(31)17-21)28(37)24-12-11-23(32-27(36)20-9-10-20)18-25(24)33-13-4-5-14-33/h6-8,11-12,17-18,20,26H,4-5,9-10,13-16,19H2,1-3H3,(H,32,36)
InChIKeyCDSIAEMLYATQEQ-UHFFFAOYSA-N
XLogP5.21
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.65
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(cyclopropanecarbonylamino)-2-pyrrolidin-1-ylbenzoyl]-3-(3-fluorophenyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(cyclopropanecarbonylamino)-2-pyrrolidin-1-ylbenzoyl]-3-(3-fluorophenyl)piperazine-1-carboxylate (CID 167526020) is tert-butyl 4-[4-(cyclopropanecarbonylamino)-2-pyrrolidin-1-ylbenzoyl]-3-(3-fluorophenyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(cyclopropanecarbonylamino)-2-pyrrolidin-1-ylbenzoyl]-3-(3-fluorophenyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(cyclopropanecarbonylamino)-2-pyrrolidin-1-ylbenzoyl]-3-(3-fluorophenyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(NC(=O)C3CC3)cc2N2CCCC2)C(c2cccc(F)c2)C1.
What is the InChIKey of tert-butyl 4-[4-(cyclopropanecarbonylamino)-2-pyrrolidin-1-ylbenzoyl]-3-(3-fluorophenyl)piperazine-1-carboxylate?
The InChIKey is CDSIAEMLYATQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37FN4O4/c1-30(2,3)39-29(38)34-15-16-35(26(19-34)21-7-6-8-22(31)17-21)28(37)24-12-11-23(32-27(36)20-9-10-20)18-25(24)33-13-4-5-14-33/h6-8,11-12,17-18,20,26H,4-5,9-10,13-16,19H2,1-3H3,(H,32,36).
What are the key properties of tert-butyl 4-[4-(cyclopropanecarbonylamino)-2-pyrrolidin-1-ylbenzoyl]-3-(3-fluorophenyl)piperazine-1-carboxylate?
tert-butyl 4-[4-(cyclopropanecarbonylamino)-2-pyrrolidin-1-ylbenzoyl]-3-(3-fluorophenyl)piperazine-1-carboxylate has a molecular weight of 536.65 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(cyclopropanecarbonylamino)-2-pyrrolidin-1-ylbenzoyl]-3-(3-fluorophenyl)piperazine-1-carboxylate is sourced from PubChem (CID 167526020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).