tert-butyl 4-[[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl]carbamoyl]piperidine-1-carboxylate

C21H30N4O5 — CID 56515888

IUPACtert-butyl 4-[[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)Nc2ccccc2C(=O)NCCC(N)=O)CC1
InChIInChI=1S/C21H30N4O5/c1-21(2,3)30-20(29)25-12-9-14(10-13-25)18(27)24-16-7-5-4-6-15(16)19(28)23-11-8-17(22)26/h4-7,14H,8-13H2,1-3H3,(H2,22,26)(H,23,28)(H,24,27)
InChIKeyNEXIYXQWNZRVNY-UHFFFAOYSA-N
MW418.49 g/mol
LogP1.88
Rot. Bonds6

About tert-butyl 4-[[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl]carbamoyl]piperidine-1-carboxylate

tert-butyl 4-[[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 56515888) has the molecular formula C21H30N4O5 and a molecular weight of 418.49 g/mol. Its IUPAC name is tert-butyl 4-[[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl]carbamoyl]piperidine-1-carboxylate
PubChem CID56515888
Molecular FormulaC21H30N4O5
Molecular Weight418.49 g/mol
Exact Mass418.22
IUPAC Nametert-butyl 4-[[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)Nc2ccccc2C(=O)NCCC(N)=O)CC1
InChIInChI=1S/C21H30N4O5/c1-21(2,3)30-20(29)25-12-9-14(10-13-25)18(27)24-16-7-5-4-6-15(16)19(28)23-11-8-17(22)26/h4-7,14H,8-13H2,1-3H3,(H2,22,26)(H,23,28)(H,24,27)
InChIKeyNEXIYXQWNZRVNY-UHFFFAOYSA-N
XLogP1.88
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[(2-ethoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate
CID 110428314
N-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl]-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 56516659
ethyl 4-[[2-(2-methylpropylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 34729529
2-[(3-aminocyclopentanecarbonyl)amino]-N-(3-amino-3-oxopropyl)benzamide;hydrochloride
CID 119773483
tert-butyl 4-[[(2-bromobenzoyl)amino]carbamoyl]piperidine-1-carboxylate
CID 29264674
tert-butyl 4-[[2-(methylamino)benzoyl]amino]piperidine-1-carboxylate
CID 126805389
tert-butyl 4-[[4-(2-phenylethylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 45280927
tert-butyl 4-[(5-fluoro-2-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 17421893
tert-butyl 4-[2-(furan-2-carbonylamino)ethylcarbamoyl]piperidine-1-carboxylate
CID 30797213
tert-butyl 4-[[2-(3,5-dichlorophenoxy)phenyl]carbamoyl]piperidine-1-carboxylate
CID 15952943
tert-butyl 4-[[2-(2,3-dihydroindol-1-ylmethyl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 55820004
N-[2-(2-phenylethylcarbamoyl)phenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 29441570

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl]carbamoyl]piperidine-1-carboxylate (CID 56515888) is tert-butyl 4-[[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl]carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)Nc2ccccc2C(=O)NCCC(N)=O)CC1.
What is the InChIKey of tert-butyl 4-[[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is NEXIYXQWNZRVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O5/c1-21(2,3)30-20(29)25-12-9-14(10-13-25)18(27)24-16-7-5-4-6-15(16)19(28)23-11-8-17(22)26/h4-7,14H,8-13H2,1-3H3,(H2,22,26)(H,23,28)(H,24,27).
What are the key properties of tert-butyl 4-[[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl]carbamoyl]piperidine-1-carboxylate?
tert-butyl 4-[[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 418.49 g/mol, XLogP of 1.88, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 56515888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).