tert-butyl N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]-N-[(1S,3R)-3-[4-(2-oxoethyl)phenyl]cyclopentyl]carbamate

C30H34FNO3 — CID 89098011

IUPACtert-butyl N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]-N-[(1S,3R)-3-[4-(2-oxoethyl)phenyl]cyclopentyl]carbamate
SMILESC[C@H](c1ccc(F)c2ccccc12)N(C(=O)OC(C)(C)C)[C@H]1CC[C@@H](c2ccc(CC=O)cc2)C1
InChIInChI=1S/C30H34FNO3/c1-20(25-15-16-28(31)27-8-6-5-7-26(25)27)32(29(34)35-30(2,3)4)24-14-13-23(19-24)22-11-9-21(10-12-22)17-18-33/h5-12,15-16,18,20,23-24H,13-14,17,19H2,1-4H3/t20-,23-,24+/m1/s1
InChIKeyQWRGJRHVSHAMSZ-HUVFLSCGSA-N
MW475.60 g/mol
LogP7.35
Rot. Bonds6

About tert-butyl N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]-N-[(1S,3R)-3-[4-(2-oxoethyl)phenyl]cyclopentyl]carbamate

tert-butyl N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]-N-[(1S,3R)-3-[4-(2-oxoethyl)phenyl]cyclopentyl]carbamate (PubChem CID 89098011) has the molecular formula C30H34FNO3 and a molecular weight of 475.60 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]-N-[(1S,3R)-3-[4-(2-oxoethyl)phenyl]cyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]-N-[(1S,3R)-3-[4-(2-oxoethyl)phenyl]cyclopentyl]carbamate
PubChem CID89098011
Molecular FormulaC30H34FNO3
Molecular Weight475.60 g/mol
Exact Mass475.25
IUPAC Nametert-butyl N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]-N-[(1S,3R)-3-[4-(2-oxoethyl)phenyl]cyclopentyl]carbamate
SMILESC[C@H](c1ccc(F)c2ccccc12)N(C(=O)OC(C)(C)C)[C@H]1CC[C@@H](c2ccc(CC=O)cc2)C1
InChIInChI=1S/C30H34FNO3/c1-20(25-15-16-28(31)27-8-6-5-7-26(25)27)32(29(34)35-30(2,3)4)24-14-13-23(19-24)22-11-9-21(10-12-22)17-18-33/h5-12,15-16,18,20,23-24H,13-14,17,19H2,1-4H3/t20-,23-,24+/m1/s1
InChIKeyQWRGJRHVSHAMSZ-HUVFLSCGSA-N
XLogP7.35
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.60
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]-N-[(1S,3R)-3-[4-(2-oxoethyl)phenyl]cyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]-N-[(1S,3R)-3-[4-(2-oxoethyl)phenyl]cyclopentyl]carbamate (CID 89098011) is tert-butyl N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]-N-[(1S,3R)-3-[4-(2-oxoethyl)phenyl]cyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]-N-[(1S,3R)-3-[4-(2-oxoethyl)phenyl]cyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]-N-[(1S,3R)-3-[4-(2-oxoethyl)phenyl]cyclopentyl]carbamate is C[C@H](c1ccc(F)c2ccccc12)N(C(=O)OC(C)(C)C)[C@H]1CC[C@@H](c2ccc(CC=O)cc2)C1.
What is the InChIKey of tert-butyl N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]-N-[(1S,3R)-3-[4-(2-oxoethyl)phenyl]cyclopentyl]carbamate?
The InChIKey is QWRGJRHVSHAMSZ-HUVFLSCGSA-N. The full InChI is InChI=1S/C30H34FNO3/c1-20(25-15-16-28(31)27-8-6-5-7-26(25)27)32(29(34)35-30(2,3)4)24-14-13-23(19-24)22-11-9-21(10-12-22)17-18-33/h5-12,15-16,18,20,23-24H,13-14,17,19H2,1-4H3/t20-,23-,24+/m1/s1.
What are the key properties of tert-butyl N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]-N-[(1S,3R)-3-[4-(2-oxoethyl)phenyl]cyclopentyl]carbamate?
tert-butyl N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]-N-[(1S,3R)-3-[4-(2-oxoethyl)phenyl]cyclopentyl]carbamate has a molecular weight of 475.60 g/mol, XLogP of 7.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]-N-[(1S,3R)-3-[4-(2-oxoethyl)phenyl]cyclopentyl]carbamate is sourced from PubChem (CID 89098011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).