tert-butyl (3R,4S)-3-(hexylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate

C16H30N2O4 — CID 167357096

IUPACtert-butyl (3R,4S)-3-(hexylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate
SMILESCCCCCCNC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1O
InChIInChI=1S/C16H30N2O4/c1-5-6-7-8-9-17-14(20)12-10-18(11-13(12)19)15(21)22-16(2,3)4/h12-13,19H,5-11H2,1-4H3,(H,17,20)/t12-,13-/m1/s1
InChIKeyPQANHBICHULVGR-CHWSQXEVSA-N
MW314.43 g/mol
LogP1.91
Rot. Bonds6

About tert-butyl (3R,4S)-3-(hexylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate

tert-butyl (3R,4S)-3-(hexylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 167357096) has the molecular formula C16H30N2O4 and a molecular weight of 314.43 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-(hexylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-(hexylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate
PubChem CID167357096
Molecular FormulaC16H30N2O4
Molecular Weight314.43 g/mol
Exact Mass314.22
IUPAC Nametert-butyl (3R,4S)-3-(hexylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate
SMILESCCCCCCNC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1O
InChIInChI=1S/C16H30N2O4/c1-5-6-7-8-9-17-14(20)12-10-18(11-13(12)19)15(21)22-16(2,3)4/h12-13,19H,5-11H2,1-4H3,(H,17,20)/t12-,13-/m1/s1
InChIKeyPQANHBICHULVGR-CHWSQXEVSA-N
XLogP1.91
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S,4R)-3-acetamido-4-(tetradecylcarbamoyl)pyrrolidine-1-carboxylate
CID 167356965
tert-butyl (3R,4R)-3-hydroxy-4-(octylamino)pyrrolidine-1-carboxylate
CID 126846348
tert-butyl (3S,4S)-3-hydroxy-4-(pentadecylamino)pyrrolidine-1-carboxylate
CID 167356541
tert-butyl 4-(heptylcarbamoyl)piperidine-1-carboxylate
CID 4268905
tert-butyl 3-(pentylcarbamoyl)piperidine-1-carboxylate
CID 43176190
tert-butyl 6-(hexylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238371
tert-butyl 4-(hexylcarbamoyl)piperazine-1-carboxylate
CID 46743121
tert-butyl (2S)-2-(hexylcarbamoyl)azetidine-1-carboxylate
CID 58606947
tert-butyl 3-methoxy-4-(undecylcarbamoylamino)pyrrolidine-1-carboxylate
CID 175392022
tert-butyl (3S,4S)-3-methoxy-4-(tridecylcarbamoylamino)pyrrolidine-1-carboxylate
CID 167357067
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 59842033

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-(hexylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-3-(hexylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate (CID 167357096) is tert-butyl (3R,4S)-3-(hexylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-3-(hexylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-3-(hexylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate is CCCCCCNC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1O.
What is the InChIKey of tert-butyl (3R,4S)-3-(hexylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is PQANHBICHULVGR-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H30N2O4/c1-5-6-7-8-9-17-14(20)12-10-18(11-13(12)19)15(21)22-16(2,3)4/h12-13,19H,5-11H2,1-4H3,(H,17,20)/t12-,13-/m1/s1.
What are the key properties of tert-butyl (3R,4S)-3-(hexylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate?
tert-butyl (3R,4S)-3-(hexylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 314.43 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-(hexylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 167357096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).