tert-butyl N-[4-(tert-butylamino)-4-oxo-3-pyrrolidin-1-ylbutan-2-yl]carbamate;formic acid

C18H35N3O5 — CID 145308799

IUPACtert-butyl N-[4-(tert-butylamino)-4-oxo-3-pyrrolidin-1-ylbutan-2-yl]carbamate;formic acid
SMILESCC(NC(=O)OC(C)(C)C)C(C(=O)NC(C)(C)C)N1CCCC1.O=CO
InChIInChI=1S/C17H33N3O3.CH2O2/c1-12(18-15(22)23-17(5,6)7)13(20-10-8-9-11-20)14(21)19-16(2,3)4;2-1-3/h12-13H,8-11H2,1-7H3,(H,18,22)(H,19,21);1H,(H,2,3)
InChIKeyXBNIQLQPIVOELM-UHFFFAOYSA-N
MW373.49 g/mol
LogP1.98
Rot. Bonds4

About tert-butyl N-[4-(tert-butylamino)-4-oxo-3-pyrrolidin-1-ylbutan-2-yl]carbamate;formic acid

tert-butyl N-[4-(tert-butylamino)-4-oxo-3-pyrrolidin-1-ylbutan-2-yl]carbamate;formic acid (PubChem CID 145308799) has the molecular formula C18H35N3O5 and a molecular weight of 373.49 g/mol. Its IUPAC name is tert-butyl N-[4-(tert-butylamino)-4-oxo-3-pyrrolidin-1-ylbutan-2-yl]carbamate;formic acid.

Molecular Properties

Compound Nametert-butyl N-[4-(tert-butylamino)-4-oxo-3-pyrrolidin-1-ylbutan-2-yl]carbamate;formic acid
PubChem CID145308799
Molecular FormulaC18H35N3O5
Molecular Weight373.49 g/mol
Exact Mass373.26
IUPAC Nametert-butyl N-[4-(tert-butylamino)-4-oxo-3-pyrrolidin-1-ylbutan-2-yl]carbamate;formic acid
SMILESCC(NC(=O)OC(C)(C)C)C(C(=O)NC(C)(C)C)N1CCCC1.O=CO
InChIInChI=1S/C17H33N3O3.CH2O2/c1-12(18-15(22)23-17(5,6)7)13(20-10-8-9-11-20)14(21)19-16(2,3)4;2-1-3/h12-13H,8-11H2,1-7H3,(H,18,22)(H,19,21);1H,(H,2,3)
InChIKeyXBNIQLQPIVOELM-UHFFFAOYSA-N
XLogP1.98
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-1-[(2S,3S)-1-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]pyrrolidine-2-carboxylate
CID 138461684
N-tert-butyl-3-methyl-2-pyrrolidin-1-ylbutanamide
CID 167229303
tert-butyl N-[1-(tert-butylamino)-1-oxopropan-2-yl]carbamate
CID 47152929
tert-butyl N-[(1R)-2-fluoro-1-pyrrolidin-1-ylethyl]carbamate
CID 139781998
tert-butyl N-[(2S,3R)-3-hydroxypent-4-en-2-yl]carbamate
CID 14541317
tert-butyl N-[(2R)-3-methylbutan-2-yl]carbamate
CID 11014358
tert-butyl N-[1-(azepan-1-yl)-1-oxopropan-2-yl]carbamate
CID 24689322
tert-butyl N-[(2R)-2-pyrrolidin-1-ylpropyl]carbamate
CID 174442745
tert-butyl N-[(2S,3S,6R,7S)-3,6-dihydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]octan-2-yl]carbamate
CID 11079337
tert-butyl N-[(2R,3S)-3,4-dimethylpentan-2-yl]carbamate
CID 174039144
tert-butyl N-[1-(azocan-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate
CID 142133698
tert-butyl N-[4-amino-3-(4-propan-2-ylazepan-1-yl)butan-2-yl]carbamate
CID 102730149

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(tert-butylamino)-4-oxo-3-pyrrolidin-1-ylbutan-2-yl]carbamate;formic acid?
The IUPAC name of tert-butyl N-[4-(tert-butylamino)-4-oxo-3-pyrrolidin-1-ylbutan-2-yl]carbamate;formic acid (CID 145308799) is tert-butyl N-[4-(tert-butylamino)-4-oxo-3-pyrrolidin-1-ylbutan-2-yl]carbamate;formic acid.
What is the SMILES notation for tert-butyl N-[4-(tert-butylamino)-4-oxo-3-pyrrolidin-1-ylbutan-2-yl]carbamate;formic acid?
The canonical SMILES for tert-butyl N-[4-(tert-butylamino)-4-oxo-3-pyrrolidin-1-ylbutan-2-yl]carbamate;formic acid is CC(NC(=O)OC(C)(C)C)C(C(=O)NC(C)(C)C)N1CCCC1.O=CO.
What is the InChIKey of tert-butyl N-[4-(tert-butylamino)-4-oxo-3-pyrrolidin-1-ylbutan-2-yl]carbamate;formic acid?
The InChIKey is XBNIQLQPIVOELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3O3.CH2O2/c1-12(18-15(22)23-17(5,6)7)13(20-10-8-9-11-20)14(21)19-16(2,3)4;2-1-3/h12-13H,8-11H2,1-7H3,(H,18,22)(H,19,21);1H,(H,2,3).
What are the key properties of tert-butyl N-[4-(tert-butylamino)-4-oxo-3-pyrrolidin-1-ylbutan-2-yl]carbamate;formic acid?
tert-butyl N-[4-(tert-butylamino)-4-oxo-3-pyrrolidin-1-ylbutan-2-yl]carbamate;formic acid has a molecular weight of 373.49 g/mol, XLogP of 1.98, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(tert-butylamino)-4-oxo-3-pyrrolidin-1-ylbutan-2-yl]carbamate;formic acid is sourced from PubChem (CID 145308799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).