pyrrolidin-3-yl 3-[[(4R)-2-hydroxy-2-methoxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate

C14H26N2O7P+ — CID 129218376

IUPACpyrrolidin-3-yl 3-[[(4R)-2-hydroxy-2-methoxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate
SMILESCO[P+]1(O)OCC(C)(C)[C@H](C(=O)NCCC(=O)OC2CCNC2)O1
InChIInChI=1S/C14H25N2O7P/c1-14(2)9-21-24(19,20-3)23-12(14)13(18)16-7-5-11(17)22-10-4-6-15-8-10/h10,12,15,19H,4-9H2,1-3H3/p+1/t10?,12-,24?/m0/s1
InChIKeyZCXWZJNAFYARFM-NRQYEXQWSA-O
MW365.34 g/mol
LogP0.16
Rot. Bonds6

About pyrrolidin-3-yl 3-[[(4R)-2-hydroxy-2-methoxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate

pyrrolidin-3-yl 3-[[(4R)-2-hydroxy-2-methoxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate (PubChem CID 129218376) has the molecular formula C14H26N2O7P+ and a molecular weight of 365.34 g/mol. Its IUPAC name is pyrrolidin-3-yl 3-[[(4R)-2-hydroxy-2-methoxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate.

Molecular Properties

Compound Namepyrrolidin-3-yl 3-[[(4R)-2-hydroxy-2-methoxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate
PubChem CID129218376
Molecular FormulaC14H26N2O7P+
Molecular Weight365.34 g/mol
Exact Mass365.15
IUPAC Namepyrrolidin-3-yl 3-[[(4R)-2-hydroxy-2-methoxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate
SMILESCO[P+]1(O)OCC(C)(C)[C@H](C(=O)NCCC(=O)OC2CCNC2)O1
InChIInChI=1S/C14H25N2O7P/c1-14(2)9-21-24(19,20-3)23-12(14)13(18)16-7-5-11(17)22-10-4-6-15-8-10/h10,12,15,19H,4-9H2,1-3H3/p+1/t10?,12-,24?/m0/s1
InChIKeyZCXWZJNAFYARFM-NRQYEXQWSA-O
XLogP0.16
TPSA115.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.34
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[(4R)-2-hydroxy-5,5-dimethyl-2-(2,2,2-trifluoroethoxy)-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate
CID 137359961
ethyl 3-[[(2R)-2-hydroxy-3,3-dimethyl-4-[(2-oxo-1,3,2lambda5-dioxaphospholan-2-yl)oxy]butanoyl]amino]propanoate
CID 134846946
Isopropyl 3-((4R)-2-chloro-5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinane-4-carboxamido)propanoate
CID 86727975
propan-2-yl 3-[[(4R)-2-chloro-2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate
CID 90301191
Propan-2-yl 3-[(2-chloro-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinane-4-carbonyl)amino]propanoate
CID 123458126
[(4R)-4-[[3-(2-cyanoethoxy)-3-oxopropyl]carbamoyl]-2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate
CID 129218162
[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate
CID 129218170
[(4R)-2-hydroxy-5,5-dimethyl-4-[(3-oxo-3-propan-2-yloxypropyl)carbamoyl]-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate
CID 129218178
[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl butanoate
CID 129218196
Methyl 3-[(5,5-dimethyl-2-morpholin-4-yl-2-oxo-1,3,2lambda5-dioxaphosphinane-4-carbonyl)amino]propanoate
CID 129218257
methyl 3-[[(4R)-2-hydroxy-5,5-dimethyl-2-morpholin-4-yl-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate
CID 129218259
methyl 3-[[(2S,4R)-5,5-dimethyl-2-morpholin-4-yl-2-oxo-1,3,2lambda5-dioxaphosphinane-4-carbonyl]amino]propanoate
CID 129218260

Frequently Asked Questions

What is the IUPAC name of pyrrolidin-3-yl 3-[[(4R)-2-hydroxy-2-methoxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate?
The IUPAC name of pyrrolidin-3-yl 3-[[(4R)-2-hydroxy-2-methoxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate (CID 129218376) is pyrrolidin-3-yl 3-[[(4R)-2-hydroxy-2-methoxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate.
What is the SMILES notation for pyrrolidin-3-yl 3-[[(4R)-2-hydroxy-2-methoxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate?
The canonical SMILES for pyrrolidin-3-yl 3-[[(4R)-2-hydroxy-2-methoxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate is CO[P+]1(O)OCC(C)(C)[C@H](C(=O)NCCC(=O)OC2CCNC2)O1.
What is the InChIKey of pyrrolidin-3-yl 3-[[(4R)-2-hydroxy-2-methoxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate?
The InChIKey is ZCXWZJNAFYARFM-NRQYEXQWSA-O. The full InChI is InChI=1S/C14H25N2O7P/c1-14(2)9-21-24(19,20-3)23-12(14)13(18)16-7-5-11(17)22-10-4-6-15-8-10/h10,12,15,19H,4-9H2,1-3H3/p+1/t10?,12-,24?/m0/s1.
What are the key properties of pyrrolidin-3-yl 3-[[(4R)-2-hydroxy-2-methoxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate?
pyrrolidin-3-yl 3-[[(4R)-2-hydroxy-2-methoxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate has a molecular weight of 365.34 g/mol, XLogP of 0.16, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-3-yl 3-[[(4R)-2-hydroxy-2-methoxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate is sourced from PubChem (CID 129218376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).