tert-butyl (3S,4R)-3-[(2-cyclopropylfuran-3-carbonyl)amino]-4-hydroxypyrrolidine-1-carboxylate

C17H24N2O5 — CID 126842021

IUPACtert-butyl (3S,4R)-3-[(2-cyclopropylfuran-3-carbonyl)amino]-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](O)[C@@H](NC(=O)c2ccoc2C2CC2)C1
InChIInChI=1S/C17H24N2O5/c1-17(2,3)24-16(22)19-8-12(13(20)9-19)18-15(21)11-6-7-23-14(11)10-4-5-10/h6-7,10,12-13,20H,4-5,8-9H2,1-3H3,(H,18,21)/t12-,13+/m0/s1
InChIKeyQHHJFJNEZVVMSX-QWHCGFSZSA-N
MW336.39 g/mol
LogP1.87
Rot. Bonds3

About tert-butyl (3S,4R)-3-[(2-cyclopropylfuran-3-carbonyl)amino]-4-hydroxypyrrolidine-1-carboxylate

tert-butyl (3S,4R)-3-[(2-cyclopropylfuran-3-carbonyl)amino]-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 126842021) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-[(2-cyclopropylfuran-3-carbonyl)amino]-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-[(2-cyclopropylfuran-3-carbonyl)amino]-4-hydroxypyrrolidine-1-carboxylate
PubChem CID126842021
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Nametert-butyl (3S,4R)-3-[(2-cyclopropylfuran-3-carbonyl)amino]-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](O)[C@@H](NC(=O)c2ccoc2C2CC2)C1
InChIInChI=1S/C17H24N2O5/c1-17(2,3)24-16(22)19-8-12(13(20)9-19)18-15(21)11-6-7-23-14(11)10-4-5-10/h6-7,10,12-13,20H,4-5,8-9H2,1-3H3,(H,18,21)/t12-,13+/m0/s1
InChIKeyQHHJFJNEZVVMSX-QWHCGFSZSA-N
XLogP1.87
TPSA92.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3R,4R,5R,6S)-3,4,5,6-tetrahydroxyazepane-1-carboxylate
CID 139845782
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl 3-acetamido-4-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-amino-4-hydroxypyrrolidine-1-carboxylate
CID 157460491
tert-butyl (3R,4R)-3-(cyclohexylamino)-4-hydroxypyrrolidine-1-carboxylate
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tert-butyl (3R,4R)-3,4-bis[(2-diphenylphosphanylbenzoyl)amino]pyrrolidine-1-carboxylate
CID 101213259
tert-butyl (3R,4S)-4-hydroxy-3-(pyridine-4-carbonylamino)azepane-1-carboxylate
CID 12993582
tert-butyl (3S,4S)-3-[(2-chloro-4-fluorobenzoyl)amino]-4-methoxypyrrolidine-1-carboxylate
CID 97071930
tert-butyl (3R,4R)-3-[(4-fluorophenyl)methylamino]-4-hydroxypyrrolidine-1-carboxylate
CID 126846359
tert-butyl 3-(1-benzofuran-4-carbonylamino)piperidine-1-carboxylate
CID 66639098
tert-butyl (3R,5S)-3,5-dihydroxy-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate
CID 53392410
tert-butyl 3-[(4-cyclopropylpyridine-2-carbonyl)amino]azetidine-1-carboxylate
CID 118946329
tert-butyl 9-hydroxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-[(2-cyclopropylfuran-3-carbonyl)amino]-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3-[(2-cyclopropylfuran-3-carbonyl)amino]-4-hydroxypyrrolidine-1-carboxylate (CID 126842021) is tert-butyl (3S,4R)-3-[(2-cyclopropylfuran-3-carbonyl)amino]-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-3-[(2-cyclopropylfuran-3-carbonyl)amino]-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-3-[(2-cyclopropylfuran-3-carbonyl)amino]-4-hydroxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](O)[C@@H](NC(=O)c2ccoc2C2CC2)C1.
What is the InChIKey of tert-butyl (3S,4R)-3-[(2-cyclopropylfuran-3-carbonyl)amino]-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is QHHJFJNEZVVMSX-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H24N2O5/c1-17(2,3)24-16(22)19-8-12(13(20)9-19)18-15(21)11-6-7-23-14(11)10-4-5-10/h6-7,10,12-13,20H,4-5,8-9H2,1-3H3,(H,18,21)/t12-,13+/m0/s1.
What are the key properties of tert-butyl (3S,4R)-3-[(2-cyclopropylfuran-3-carbonyl)amino]-4-hydroxypyrrolidine-1-carboxylate?
tert-butyl (3S,4R)-3-[(2-cyclopropylfuran-3-carbonyl)amino]-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 336.39 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-[(2-cyclopropylfuran-3-carbonyl)amino]-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 126842021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).