tert-butyl (2S)-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]carbamoyl]piperidine-1-carboxylate

C16H25N3O4 — CID 52805290

IUPACtert-butyl (2S)-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]carbamoyl]piperidine-1-carboxylate
SMILESC#CCNC(=O)CNC(=O)[C@@H]1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H25N3O4/c1-5-9-17-13(20)11-18-14(21)12-8-6-7-10-19(12)15(22)23-16(2,3)4/h1,12H,6-11H2,2-4H3,(H,17,20)(H,18,21)/t12-/m0/s1
InChIKeyPKUGLOBKIKZECG-LBPRGKRZSA-N
MW323.39 g/mol
LogP0.64
Rot. Bonds4

About tert-butyl (2S)-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]carbamoyl]piperidine-1-carboxylate

tert-butyl (2S)-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 52805290) has the molecular formula C16H25N3O4 and a molecular weight of 323.39 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]carbamoyl]piperidine-1-carboxylate
PubChem CID52805290
Molecular FormulaC16H25N3O4
Molecular Weight323.39 g/mol
Exact Mass323.18
IUPAC Nametert-butyl (2S)-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]carbamoyl]piperidine-1-carboxylate
SMILESC#CCNC(=O)CNC(=O)[C@@H]1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H25N3O4/c1-5-9-17-13(20)11-18-14(21)12-8-6-7-10-19(12)15(22)23-16(2,3)4/h1,12H,6-11H2,2-4H3,(H,17,20)(H,18,21)/t12-/m0/s1
InChIKeyPKUGLOBKIKZECG-LBPRGKRZSA-N
XLogP0.64
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-[[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 99783192
tert-butyl 2-[(2-oxo-2-piperidin-1-ylethyl)carbamoyl]pyrrolidine-1-carboxylate
CID 110633567
tert-butyl 2-(tert-butylcarbamoyl)piperidine-1-carboxylate
CID 100994535
tert-butyl 2-[2-[(2-methoxy-2-oxoethyl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 142730493
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CID 131748452
tert-butyl 2-(octylcarbamoyl)azepane-1-carboxylate
CID 21019257
tert-butyl (2S)-2-[2-(methylamino)ethylcarbamoyl]pyrrolidine-1-carboxylate
CID 102225547
tert-butyl 2-[[2-[[1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 71332934
tert-butyl (2S)-2-[[2-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 57346302
tert-butyl (2S)-2-(hydroxycarbamoyl)pyrrolidine-1-carboxylate
CID 14471857
tert-butyl (2S)-2-[(2,6-dichlorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 97173160
tert-butyl (2R)-2-[(4-methoxycarbonylphenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 98990393

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]carbamoyl]piperidine-1-carboxylate (CID 52805290) is tert-butyl (2S)-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]carbamoyl]piperidine-1-carboxylate is C#CCNC(=O)CNC(=O)[C@@H]1CCCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is PKUGLOBKIKZECG-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H25N3O4/c1-5-9-17-13(20)11-18-14(21)12-8-6-7-10-19(12)15(22)23-16(2,3)4/h1,12H,6-11H2,2-4H3,(H,17,20)(H,18,21)/t12-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]carbamoyl]piperidine-1-carboxylate?
tert-butyl (2S)-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 323.39 g/mol, XLogP of 0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 52805290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).