tert-butyl (2S)-2-[N-[(2R)-butan-2-yl]-N'-ethylcarbamimidoyl]pyrrolidine-1-carboxylate

C16H31N3O2 — CID 163739249

IUPACtert-butyl (2S)-2-[N-[(2R)-butan-2-yl]-N'-ethylcarbamimidoyl]pyrrolidine-1-carboxylate
SMILESCC/N=C(\N[C@H](C)CC)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H31N3O2/c1-7-12(3)18-14(17-8-2)13-10-9-11-19(13)15(20)21-16(4,5)6/h12-13H,7-11H2,1-6H3,(H,17,18)/t12-,13+/m1/s1
InChIKeyLGIIJAJZMPNUAS-OLZOCXBDSA-N
MW297.44 g/mol
LogP3.19
Rot. Bonds4

About tert-butyl (2S)-2-[N-[(2R)-butan-2-yl]-N'-ethylcarbamimidoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[N-[(2R)-butan-2-yl]-N'-ethylcarbamimidoyl]pyrrolidine-1-carboxylate (PubChem CID 163739249) has the molecular formula C16H31N3O2 and a molecular weight of 297.44 g/mol. Its IUPAC name is tert-butyl (2S)-2-[N-[(2R)-butan-2-yl]-N'-ethylcarbamimidoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[N-[(2R)-butan-2-yl]-N'-ethylcarbamimidoyl]pyrrolidine-1-carboxylate
PubChem CID163739249
Molecular FormulaC16H31N3O2
Molecular Weight297.44 g/mol
Exact Mass297.24
IUPAC Nametert-butyl (2S)-2-[N-[(2R)-butan-2-yl]-N'-ethylcarbamimidoyl]pyrrolidine-1-carboxylate
SMILESCC/N=C(\N[C@H](C)CC)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H31N3O2/c1-7-12(3)18-14(17-8-2)13-10-9-11-19(13)15(20)21-16(4,5)6/h12-13H,7-11H2,1-6H3,(H,17,18)/t12-,13+/m1/s1
InChIKeyLGIIJAJZMPNUAS-OLZOCXBDSA-N
XLogP3.19
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(2-(4,5-dihydro-1H-imidazol-2-yl)ethyl)-N-methylcarbamate
CID 132343787
tert-butyl (2S)-2-(N'-hydroxycarbamimidoyl)pyrrolidine-1-carboxylate
CID 23625837
Tert-butyl 2-carbamimidoylpyrrolidine-1-carboxylate
CID 53420003
CID 173687872
CID 173687872
tert-butyl (2S)-2-[(E)-N'-hydroxycarbamimidoyl]pyrrolidine-1-carboxylate
CID 53488196
tert-butyl 2-(N'-hydroxycarbamimidoyl)pyrrolidine-1-carboxylate
CID 22343288
tert-butyl (2S)-2-carbamimidoylpyrrolidine-1-carboxylate
CID 42614596
1-Boc-2-(N-hydroxycarbamimidoyl)pyrrolidine
CID 44828595
CID 52385767
CID 52385767
(S)-2-(N-hydroxycarbamimidoyl)pyrrolidine-1-carboxylic acid tert-butyl ester
CID 52385770
tert-butyl 2-(N-hydroxycarbamimidoyl)pyrrolidine-1-carboxylate
CID 53395139
tert-butyl 2-propan-2-yl-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
CID 67309952

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[N-[(2R)-butan-2-yl]-N'-ethylcarbamimidoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[N-[(2R)-butan-2-yl]-N'-ethylcarbamimidoyl]pyrrolidine-1-carboxylate (CID 163739249) is tert-butyl (2S)-2-[N-[(2R)-butan-2-yl]-N'-ethylcarbamimidoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[N-[(2R)-butan-2-yl]-N'-ethylcarbamimidoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[N-[(2R)-butan-2-yl]-N'-ethylcarbamimidoyl]pyrrolidine-1-carboxylate is CC/N=C(\N[C@H](C)CC)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[N-[(2R)-butan-2-yl]-N'-ethylcarbamimidoyl]pyrrolidine-1-carboxylate?
The InChIKey is LGIIJAJZMPNUAS-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H31N3O2/c1-7-12(3)18-14(17-8-2)13-10-9-11-19(13)15(20)21-16(4,5)6/h12-13H,7-11H2,1-6H3,(H,17,18)/t12-,13+/m1/s1.
What are the key properties of tert-butyl (2S)-2-[N-[(2R)-butan-2-yl]-N'-ethylcarbamimidoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[N-[(2R)-butan-2-yl]-N'-ethylcarbamimidoyl]pyrrolidine-1-carboxylate has a molecular weight of 297.44 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[N-[(2R)-butan-2-yl]-N'-ethylcarbamimidoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 163739249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).