tert-butyl (3S,4S)-4-(naphthalen-2-ylcarbamoylamino)-5-oxo-1-pentylpyrrolidine-3-carboxylate

C25H33N3O4 — CID 67795325

IUPACtert-butyl (3S,4S)-4-(naphthalen-2-ylcarbamoylamino)-5-oxo-1-pentylpyrrolidine-3-carboxylate
SMILESCCCCCN1C[C@H](C(=O)OC(C)(C)C)[C@H](NC(=O)Nc2ccc3ccccc3c2)C1=O
InChIInChI=1S/C25H33N3O4/c1-5-6-9-14-28-16-20(23(30)32-25(2,3)4)21(22(28)29)27-24(31)26-19-13-12-17-10-7-8-11-18(17)15-19/h7-8,10-13,15,20-21H,5-6,9,14,16H2,1-4H3,(H2,26,27,31)/t20-,21-/m0/s1
InChIKeyFSQWCZWHFYQTLH-SFTDATJTSA-N
MW439.56 g/mol
LogP4.32
Rot. Bonds7

About tert-butyl (3S,4S)-4-(naphthalen-2-ylcarbamoylamino)-5-oxo-1-pentylpyrrolidine-3-carboxylate

tert-butyl (3S,4S)-4-(naphthalen-2-ylcarbamoylamino)-5-oxo-1-pentylpyrrolidine-3-carboxylate (PubChem CID 67795325) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is tert-butyl (3S,4S)-4-(naphthalen-2-ylcarbamoylamino)-5-oxo-1-pentylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-4-(naphthalen-2-ylcarbamoylamino)-5-oxo-1-pentylpyrrolidine-3-carboxylate
PubChem CID67795325
Molecular FormulaC25H33N3O4
Molecular Weight439.56 g/mol
Exact Mass439.25
IUPAC Nametert-butyl (3S,4S)-4-(naphthalen-2-ylcarbamoylamino)-5-oxo-1-pentylpyrrolidine-3-carboxylate
SMILESCCCCCN1C[C@H](C(=O)OC(C)(C)C)[C@H](NC(=O)Nc2ccc3ccccc3c2)C1=O
InChIInChI=1S/C25H33N3O4/c1-5-6-9-14-28-16-20(23(30)32-25(2,3)4)21(22(28)29)27-24(31)26-19-13-12-17-10-7-8-11-18(17)15-19/h7-8,10-13,15,20-21H,5-6,9,14,16H2,1-4H3,(H2,26,27,31)/t20-,21-/m0/s1
InChIKeyFSQWCZWHFYQTLH-SFTDATJTSA-N
XLogP4.32
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-4-(naphthalen-2-ylcarbamoylamino)-5-oxo-1-pentylpyrrolidine-3-carboxylic acid
CID 67793475
(3R,4S)-4-(naphthalene-2-carbonylamino)-5-oxo-1-pentylpyrrolidine-3-carboxylic acid
CID 67821903
(3R,4R)-4-[(4-chlorophenyl)carbamoylamino]-5-oxo-1-pentylpyrrolidine-3-carboxylic acid
CID 67792610
tert-butyl (3S,4S)-1-(2-fluorophenyl)-4-(naphthalene-2-carbonylamino)-5-oxopyrrolidine-3-carboxylate
CID 54075738
1-(1-methylpiperidin-4-yl)-3-naphthalen-2-ylurea
CID 78832160
1-(4-tert-butylphenyl)-3-naphthalen-2-ylurea
CID 108884834
1-(4-butylphenyl)-3-naphthalen-2-ylurea
CID 17265768
1-[3,6-dimethyl-4-[2-(methylamino)ethylamino]-4,5-dihydro-2H-pyrimidin-2-yl]-3-naphthalen-2-ylurea
CID 166712523
1-[1-decyl-4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea
CID 166712489
2-(hexadecylamino)-N-naphthalen-2-ylacetamide
CID 54808912
1-(1-hydroxy-2-methylpentan-2-yl)-3-naphthalen-2-ylurea
CID 111925797
N-(2-oxo-1-pentylazepan-3-yl)naphthalene-2-carboxamide
CID 56643327

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-4-(naphthalen-2-ylcarbamoylamino)-5-oxo-1-pentylpyrrolidine-3-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-4-(naphthalen-2-ylcarbamoylamino)-5-oxo-1-pentylpyrrolidine-3-carboxylate (CID 67795325) is tert-butyl (3S,4S)-4-(naphthalen-2-ylcarbamoylamino)-5-oxo-1-pentylpyrrolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-4-(naphthalen-2-ylcarbamoylamino)-5-oxo-1-pentylpyrrolidine-3-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-4-(naphthalen-2-ylcarbamoylamino)-5-oxo-1-pentylpyrrolidine-3-carboxylate is CCCCCN1C[C@H](C(=O)OC(C)(C)C)[C@H](NC(=O)Nc2ccc3ccccc3c2)C1=O.
What is the InChIKey of tert-butyl (3S,4S)-4-(naphthalen-2-ylcarbamoylamino)-5-oxo-1-pentylpyrrolidine-3-carboxylate?
The InChIKey is FSQWCZWHFYQTLH-SFTDATJTSA-N. The full InChI is InChI=1S/C25H33N3O4/c1-5-6-9-14-28-16-20(23(30)32-25(2,3)4)21(22(28)29)27-24(31)26-19-13-12-17-10-7-8-11-18(17)15-19/h7-8,10-13,15,20-21H,5-6,9,14,16H2,1-4H3,(H2,26,27,31)/t20-,21-/m0/s1.
What are the key properties of tert-butyl (3S,4S)-4-(naphthalen-2-ylcarbamoylamino)-5-oxo-1-pentylpyrrolidine-3-carboxylate?
tert-butyl (3S,4S)-4-(naphthalen-2-ylcarbamoylamino)-5-oxo-1-pentylpyrrolidine-3-carboxylate has a molecular weight of 439.56 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-4-(naphthalen-2-ylcarbamoylamino)-5-oxo-1-pentylpyrrolidine-3-carboxylate is sourced from PubChem (CID 67795325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).