tert-butyl (3S)-3-nitropyrrolidine-1-carboxylate

C9H16N2O4 — CID 86330645

IUPACtert-butyl (3S)-3-nitropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]([N+](=O)[O-])C1
InChIInChI=1S/C9H16N2O4/c1-9(2,3)15-8(12)10-5-4-7(6-10)11(13)14/h7H,4-6H2,1-3H3/t7-/m0/s1
InChIKeyQDLAHUFDHRJWOE-ZETCQYMHSA-N
MW216.24 g/mol
LogP1.27
Rot. Bonds1

About tert-butyl (3S)-3-nitropyrrolidine-1-carboxylate

tert-butyl (3S)-3-nitropyrrolidine-1-carboxylate (PubChem CID 86330645) has the molecular formula C9H16N2O4 and a molecular weight of 216.24 g/mol. Its IUPAC name is tert-butyl (3S)-3-nitropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-nitropyrrolidine-1-carboxylate
PubChem CID86330645
Molecular FormulaC9H16N2O4
Molecular Weight216.24 g/mol
Exact Mass216.11
IUPAC Nametert-butyl (3S)-3-nitropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]([N+](=O)[O-])C1
InChIInChI=1S/C9H16N2O4/c1-9(2,3)15-8(12)10-5-4-7(6-10)11(13)14/h7H,4-6H2,1-3H3/t7-/m0/s1
InChIKeyQDLAHUFDHRJWOE-ZETCQYMHSA-N
XLogP1.27
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-methyl-3-nitropiperidine-1-carboxylate
CID 130156596
tert-butyl 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 63788488
tert-butyl (3R,4S)-3-nitro-4-(trifluoromethyl)piperidine-1-carboxylate
CID 97357616
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240
tert-butyl (1S,6R)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124704176
tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;methanol
CID 145288050
tert-butyl 9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
CID 18545171
tert-butyl 3-(cyclopropylmethyl)pyrrolidine-1-carboxylate
CID 167732516
tert-butyl (3R)-3-hydroperoxypyrrolidine-1-carboxylate
CID 146427923
tert-butyl (4R)-4-hydroxy-3-methylpiperidine-1-carboxylate
CID 118535016
tert-butyl (4aS,6S,7R,8aR)-6,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 86338160
tert-butyl (4aR,8aS)-6,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 127262569

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-nitropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-nitropyrrolidine-1-carboxylate (CID 86330645) is tert-butyl (3S)-3-nitropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-nitropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-nitropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H]([N+](=O)[O-])C1.
What is the InChIKey of tert-butyl (3S)-3-nitropyrrolidine-1-carboxylate?
The InChIKey is QDLAHUFDHRJWOE-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H16N2O4/c1-9(2,3)15-8(12)10-5-4-7(6-10)11(13)14/h7H,4-6H2,1-3H3/t7-/m0/s1.
What are the key properties of tert-butyl (3S)-3-nitropyrrolidine-1-carboxylate?
tert-butyl (3S)-3-nitropyrrolidine-1-carboxylate has a molecular weight of 216.24 g/mol, XLogP of 1.27, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-nitropyrrolidine-1-carboxylate is sourced from PubChem (CID 86330645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).