tert-butyl-[3-[1-[4-[1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethylcarbamoyl]cyclopentyl]carbamic acid

C33H45N3O5 — CID 118461334

About tert-butyl-[3-[1-[4-[1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethylcarbamoyl]cyclopentyl]carbamic acid

tert-butyl-[3-[1-[4-[1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethylcarbamoyl]cyclopentyl]carbamic acid (PubChem CID 118461334) has the molecular formula C33H45N3O5 and a molecular weight of 563.74 g/mol. Its IUPAC name is tert-butyl-[3-[1-[4-[1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethylcarbamoyl]cyclopentyl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[3-[1-[4-[1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethylcarbamoyl]cyclopentyl]carbamic acid
• PubChem CID: 118461334
• Molecular Formula: C33H45N3O5
• Molecular Weight: 563.74 g/mol
• Exact Mass: 563.34
• IUPAC Name: tert-butyl-[3-[1-[4-[1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethylcarbamoyl]cyclopentyl]carbamic acid
• SMILES: CC(NC(=O)C1CCC(N(C(=O)O)C(C)(C)C)C1)c1ccc(OC2CCN(c3ccc(OCC4CC4)cc3)C2)cc1
• InChI: InChI=1S/C33H45N3O5/c1-22(34-31(37)25-7-10-27(19-25)36(32(38)39)33(2,3)4)24-8-13-29(14-9-24)41-30-17-18-35(20-30)26-11-15-28(16-12-26)40-21-23-5-6-23/h8-9,11-16,22-23,25,27,30H,5-7,10,17-21H2,1-4H3,(H,34,37)(H,38,39)
• InChIKey: DQKQWQPBRJEUNP-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 91.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.74
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-[1-[4-[1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethylcarbamoyl]cyclopentyl]carbamic acid?

The IUPAC name of tert-butyl-[3-[1-[4-[1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethylcarbamoyl]cyclopentyl]carbamic acid (CID 118461334) is tert-butyl-[3-[1-[4-[1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethylcarbamoyl]cyclopentyl]carbamic acid.

What is the SMILES notation for tert-butyl-[3-[1-[4-[1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethylcarbamoyl]cyclopentyl]carbamic acid?

The canonical SMILES for tert-butyl-[3-[1-[4-[1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethylcarbamoyl]cyclopentyl]carbamic acid is CC(NC(=O)C1CCC(N(C(=O)O)C(C)(C)C)C1)c1ccc(OC2CCN(c3ccc(OCC4CC4)cc3)C2)cc1.

What is the InChIKey of tert-butyl-[3-[1-[4-[1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethylcarbamoyl]cyclopentyl]carbamic acid?

The InChIKey is DQKQWQPBRJEUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N3O5/c1-22(34-31(37)25-7-10-27(19-25)36(32(38)39)33(2,3)4)24-8-13-29(14-9-24)41-30-17-18-35(20-30)26-11-15-28(16-12-26)40-21-23-5-6-23/h8-9,11-16,22-23,25,27,30H,5-7,10,17-21H2,1-4H3,(H,34,37)(H,38,39).

What are the key properties of tert-butyl-[3-[1-[4-[1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethylcarbamoyl]cyclopentyl]carbamic acid?

tert-butyl-[3-[1-[4-[1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethylcarbamoyl]cyclopentyl]carbamic acid has a molecular weight of 563.74 g/mol, XLogP of 6.26, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[3-[1-[4-[1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethylcarbamoyl]cyclopentyl]carbamic acid is sourced from PubChem (CID 118461334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).