tert-butyl (2S)-2-[[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate

C21H31N3O4 — CID 39683346

IUPACtert-butyl (2S)-2-[[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)NC(=O)Cc1ccc(NC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H31N3O4/c1-14(2)22-18(25)13-15-8-10-16(11-9-15)23-19(26)17-7-6-12-24(17)20(27)28-21(3,4)5/h8-11,14,17H,6-7,12-13H2,1-5H3,(H,22,25)(H,23,26)/t17-/m0/s1
InChIKeyHKQNMFXLWNEYOT-KRWDZBQOSA-N
MW389.50 g/mol
LogP3.09
Rot. Bonds5

About tert-butyl (2S)-2-[[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 39683346) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID39683346
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Nametert-butyl (2S)-2-[[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)NC(=O)Cc1ccc(NC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H31N3O4/c1-14(2)22-18(25)13-15-8-10-16(11-9-15)23-19(26)17-7-6-12-24(17)20(27)28-21(3,4)5/h8-11,14,17H,6-7,12-13H2,1-5H3,(H,22,25)(H,23,26)/t17-/m0/s1
InChIKeyHKQNMFXLWNEYOT-KRWDZBQOSA-N
XLogP3.09
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 172641100
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tert-butyl (2S)-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
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CID 8023967
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CID 68805308
tert-butyl (2S)-2-[(4-cyanophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 11922845
tert-butyl 2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 155819065
tert-butyl 2-[(4-ethoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate
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tert-butyl (2R)-2-(phenylcarbamoyl)piperidine-1-carboxylate
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tert-butyl (2S)-2-(naphthalen-2-ylcarbamoyl)pyrrolidine-1-carboxylate
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tert-butyl (2S)-2-[[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 99783192

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 39683346) is tert-butyl (2S)-2-[[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)NC(=O)Cc1ccc(NC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2S)-2-[[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is HKQNMFXLWNEYOT-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-14(2)22-18(25)13-15-8-10-16(11-9-15)23-19(26)17-7-6-12-24(17)20(27)28-21(3,4)5/h8-11,14,17H,6-7,12-13H2,1-5H3,(H,22,25)(H,23,26)/t17-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 389.50 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 39683346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).