tert-butyl 4-[2-amino-4-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate

C23H35N5O4 — CID 89394489

IUPACtert-butyl 4-[2-amino-4-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)NCCCN3CCCC3=O)cc2N)CC1
InChIInChI=1S/C23H35N5O4/c1-23(2,3)32-22(31)28-14-12-26(13-15-28)19-8-7-17(16-18(19)24)21(30)25-9-5-11-27-10-4-6-20(27)29/h7-8,16H,4-6,9-15,24H2,1-3H3,(H,25,30)
InChIKeyICDZGHSTNCCTDS-UHFFFAOYSA-N
MW445.56 g/mol
LogP2.07
Rot. Bonds6

About tert-butyl 4-[2-amino-4-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[2-amino-4-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate (PubChem CID 89394489) has the molecular formula C23H35N5O4 and a molecular weight of 445.56 g/mol. Its IUPAC name is tert-butyl 4-[2-amino-4-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-amino-4-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate
PubChem CID89394489
Molecular FormulaC23H35N5O4
Molecular Weight445.56 g/mol
Exact Mass445.27
IUPAC Nametert-butyl 4-[2-amino-4-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)NCCCN3CCCC3=O)cc2N)CC1
InChIInChI=1S/C23H35N5O4/c1-23(2,3)32-22(31)28-14-12-26(13-15-28)19-8-7-17(16-18(19)24)21(30)25-9-5-11-27-10-4-6-20(27)29/h7-8,16H,4-6,9-15,24H2,1-3H3,(H,25,30)
InChIKeyICDZGHSTNCCTDS-UHFFFAOYSA-N
XLogP2.07
TPSA108.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[2-nitro-4-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate
CID 71236137
3-amino-4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 89388512
3-amino-4-[3-(4-methylphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 89389650
6-methoxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]naphthalene-2-carboxamide
CID 24949519
4-(4-methylpiperazin-1-yl)-3-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 71234571
4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzene-1,3-dicarboxamide
CID 71224433
tert-butyl N-[2-[[4-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]benzoyl]amino]phenyl]carbamate
CID 145482017
4-[4-(2-methylphenyl)piperidin-1-yl]-1-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzene-1,3-dicarboxamide
CID 71224431
3-chloro-4-iodo-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 103734648
6-amino-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-3-carboxamide
CID 143798014
4-(dimethylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 4789496
3-acetamido-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 30482762

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-amino-4-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-amino-4-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate (CID 89394489) is tert-butyl 4-[2-amino-4-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-amino-4-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-amino-4-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)NCCCN3CCCC3=O)cc2N)CC1.
What is the InChIKey of tert-butyl 4-[2-amino-4-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate?
The InChIKey is ICDZGHSTNCCTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O4/c1-23(2,3)32-22(31)28-14-12-26(13-15-28)19-8-7-17(16-18(19)24)21(30)25-9-5-11-27-10-4-6-20(27)29/h7-8,16H,4-6,9-15,24H2,1-3H3,(H,25,30).
What are the key properties of tert-butyl 4-[2-amino-4-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[2-amino-4-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate has a molecular weight of 445.56 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-amino-4-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 89394489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).