tert-butyl N-[(2S)-1-[(2S)-2-(N'-ethylcarbamimidoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C17H32N4O3 — CID 144634184

IUPACtert-butyl N-[(2S)-1-[(2S)-2-(N'-ethylcarbamimidoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC/N=C(\N)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C17H32N4O3/c1-7-19-14(18)12-9-8-10-21(12)15(22)13(11(2)3)20-16(23)24-17(4,5)6/h11-13H,7-10H2,1-6H3,(H2,18,19)(H,20,23)/t12-,13-/m0/s1
InChIKeyILAQFUQDBBGQRF-STQMWFEESA-N
MW340.47 g/mol
LogP1.90
Rot. Bonds5

About tert-butyl N-[(2S)-1-[(2S)-2-(N'-ethylcarbamimidoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S)-2-(N'-ethylcarbamimidoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 144634184) has the molecular formula C17H32N4O3 and a molecular weight of 340.47 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S)-2-(N'-ethylcarbamimidoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(2S)-2-(N'-ethylcarbamimidoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID144634184
Molecular FormulaC17H32N4O3
Molecular Weight340.47 g/mol
Exact Mass340.25
IUPAC Nametert-butyl N-[(2S)-1-[(2S)-2-(N'-ethylcarbamimidoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC/N=C(\N)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C17H32N4O3/c1-7-19-14(18)12-9-8-10-21(12)15(22)13(11(2)3)20-16(23)24-17(4,5)6/h11-13H,7-10H2,1-6H3,(H2,18,19)(H,20,23)/t12-,13-/m0/s1
InChIKeyILAQFUQDBBGQRF-STQMWFEESA-N
XLogP1.90
TPSA97.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2S)-2-(N'-ethylcarbamimidoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(2S)-2-(N'-ethylcarbamimidoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 144634184) is tert-butyl N-[(2S)-1-[(2S)-2-(N'-ethylcarbamimidoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S)-2-(N'-ethylcarbamimidoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(2S)-2-(N'-ethylcarbamimidoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CC/N=C(\N)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[(2S)-2-(N'-ethylcarbamimidoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is ILAQFUQDBBGQRF-STQMWFEESA-N. The full InChI is InChI=1S/C17H32N4O3/c1-7-19-14(18)12-9-8-10-21(12)15(22)13(11(2)3)20-16(23)24-17(4,5)6/h11-13H,7-10H2,1-6H3,(H2,18,19)(H,20,23)/t12-,13-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(2S)-2-(N'-ethylcarbamimidoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(2S)-2-(N'-ethylcarbamimidoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 340.47 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(2S)-2-(N'-ethylcarbamimidoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 144634184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).