octan-2-yl 4-methoxypyrrolidine-2-carboxylate

C14H27NO3 — CID 61301718

IUPACoctan-2-yl 4-methoxypyrrolidine-2-carboxylate
SMILESCCCCCCC(C)OC(=O)C1CC(OC)CN1
InChIInChI=1S/C14H27NO3/c1-4-5-6-7-8-11(2)18-14(16)13-9-12(17-3)10-15-13/h11-13,15H,4-10H2,1-3H3
InChIKeyNMDQTNZOTSMUCU-UHFFFAOYSA-N
MW257.37 g/mol
LogP2.27
Rot. Bonds8

About octan-2-yl 4-methoxypyrrolidine-2-carboxylate

octan-2-yl 4-methoxypyrrolidine-2-carboxylate (PubChem CID 61301718) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is octan-2-yl 4-methoxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameoctan-2-yl 4-methoxypyrrolidine-2-carboxylate
PubChem CID61301718
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Nameoctan-2-yl 4-methoxypyrrolidine-2-carboxylate
SMILESCCCCCCC(C)OC(=O)C1CC(OC)CN1
InChIInChI=1S/C14H27NO3/c1-4-5-6-7-8-11(2)18-14(16)13-9-12(17-3)10-15-13/h11-13,15H,4-10H2,1-3H3
InChIKeyNMDQTNZOTSMUCU-UHFFFAOYSA-N
XLogP2.27
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

octan-2-yl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate
CID 64714614
nonan-2-yl 5-oxopyrrolidine-2-carboxylate
CID 19939356
methyl (2S,4S)-4-methoxypyrrolidine-2-carboxylate
CID 14036209
(2S)-2-[(4-methoxypyrrolidine-2-carbonyl)amino]hexanoic acid
CID 107146846
ethyl 4-methoxypyrrolidine-2-carboxylate
CID 43119085
octan-2-yl 4-methylpyrrolidine-3-carboxylate
CID 63719523
N-(4-ethylsulfanylbutan-2-yl)-4-methoxypyrrolidine-2-carboxamide
CID 115753457
dioctan-2-yl cyclohex-4-ene-1,2-dicarboxylate
CID 69473549
CID 158946872
CID 158946872
N-[4-(dimethylamino)butan-2-yl]-4-methoxypyrrolidine-2-carboxamide
CID 54968386
[(2S)-dodecan-2-yl] propanoate
CID 162853259
hexadecan-2-yl propanoate
CID 154494346

Frequently Asked Questions

What is the IUPAC name of octan-2-yl 4-methoxypyrrolidine-2-carboxylate?
The IUPAC name of octan-2-yl 4-methoxypyrrolidine-2-carboxylate (CID 61301718) is octan-2-yl 4-methoxypyrrolidine-2-carboxylate.
What is the SMILES notation for octan-2-yl 4-methoxypyrrolidine-2-carboxylate?
The canonical SMILES for octan-2-yl 4-methoxypyrrolidine-2-carboxylate is CCCCCCC(C)OC(=O)C1CC(OC)CN1.
What is the InChIKey of octan-2-yl 4-methoxypyrrolidine-2-carboxylate?
The InChIKey is NMDQTNZOTSMUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3/c1-4-5-6-7-8-11(2)18-14(16)13-9-12(17-3)10-15-13/h11-13,15H,4-10H2,1-3H3.
What are the key properties of octan-2-yl 4-methoxypyrrolidine-2-carboxylate?
octan-2-yl 4-methoxypyrrolidine-2-carboxylate has a molecular weight of 257.37 g/mol, XLogP of 2.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octan-2-yl 4-methoxypyrrolidine-2-carboxylate is sourced from PubChem (CID 61301718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).