methyl 3-[3-amino-4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoate

C19H30N2O3 — CID 122587601

IUPACmethyl 3-[3-amino-4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoate
SMILESCCC(CC(=O)OC)c1ccc(N2CCC[C@H]2C(C)(C)O)c(N)c1
InChIInChI=1S/C19H30N2O3/c1-5-13(12-18(22)24-4)14-8-9-16(15(20)11-14)21-10-6-7-17(21)19(2,3)23/h8-9,11,13,17,23H,5-7,10,12,20H2,1-4H3/t13?,17-/m0/s1
InChIKeySOTAEUSSGSLDEG-RUINGEJQSA-N
MW334.46 g/mol
LogP3.07
Rot. Bonds6

About methyl 3-[3-amino-4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoate

methyl 3-[3-amino-4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoate (PubChem CID 122587601) has the molecular formula C19H30N2O3 and a molecular weight of 334.46 g/mol. Its IUPAC name is methyl 3-[3-amino-4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoate.

Molecular Properties

Compound Namemethyl 3-[3-amino-4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoate
PubChem CID122587601
Molecular FormulaC19H30N2O3
Molecular Weight334.46 g/mol
Exact Mass334.23
IUPAC Namemethyl 3-[3-amino-4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoate
SMILESCCC(CC(=O)OC)c1ccc(N2CCC[C@H]2C(C)(C)O)c(N)c1
InChIInChI=1S/C19H30N2O3/c1-5-13(12-18(22)24-4)14-8-9-16(15(20)11-14)21-10-6-7-17(21)19(2,3)23/h8-9,11,13,17,23H,5-7,10,12,20H2,1-4H3/t13?,17-/m0/s1
InChIKeySOTAEUSSGSLDEG-RUINGEJQSA-N
XLogP3.07
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[4-[(2S)-2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]-3-nitrophenyl]pentanoate
CID 122587326
3-[4-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-[(4-methoxyphenyl)carbamoylamino]phenyl]pentanoic acid
CID 122586265
3-[3-(4-fluoroanilino)-4-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid
CID 122586535
(3R)-3-[4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid
CID 122594361
(3R)-3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid
CID 122593184
3-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid
CID 122586740
methyl 3-[3-amino-4-[(2-hydroxy-2-methylbutyl)-(2-methylpropyl)amino]phenyl]pentanoate
CID 122586806
3-[4-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid
CID 122586774
3-[4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-[(2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]pentanoic acid
CID 122586433
methyl 3-[3-amino-4-[oxan-4-yl(propyl)amino]phenyl]pentanoate
CID 122587355
3-[3-[(2-fluoro-4-methoxyphenyl)carbamoylamino]-4-[2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid
CID 122586761
methyl 3-[3-amino-4-[(1,1-dihydroxythian-4-yl)-propylamino]phenyl]pentanoate
CID 122586517

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-amino-4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoate?
The IUPAC name of methyl 3-[3-amino-4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoate (CID 122587601) is methyl 3-[3-amino-4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoate.
What is the SMILES notation for methyl 3-[3-amino-4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoate?
The canonical SMILES for methyl 3-[3-amino-4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoate is CCC(CC(=O)OC)c1ccc(N2CCC[C@H]2C(C)(C)O)c(N)c1.
What is the InChIKey of methyl 3-[3-amino-4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoate?
The InChIKey is SOTAEUSSGSLDEG-RUINGEJQSA-N. The full InChI is InChI=1S/C19H30N2O3/c1-5-13(12-18(22)24-4)14-8-9-16(15(20)11-14)21-10-6-7-17(21)19(2,3)23/h8-9,11,13,17,23H,5-7,10,12,20H2,1-4H3/t13?,17-/m0/s1.
What are the key properties of methyl 3-[3-amino-4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoate?
methyl 3-[3-amino-4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoate has a molecular weight of 334.46 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-amino-4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoate is sourced from PubChem (CID 122587601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).