[(2R)-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamic acid

C25H37N3O5 — CID 70032568

IUPAC[(2R)-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamic acid
SMILESCC(C)(C)C[C@@H](NC(=O)O)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIInChI=1S/C25H37N3O5/c1-25(2,3)17-21(26-24(31)32)23(30)28-14-12-27(13-15-28)11-4-16-33-20-9-7-19(8-10-20)22(29)18-5-6-18/h7-10,18,21,26H,4-6,11-17H2,1-3H3,(H,31,32)/t21-/m1/s1
InChIKeyGPRQHZKBTKKDLM-OAQYLSRUSA-N
MW459.59 g/mol
LogP3.26
Rot. Bonds10

About [(2R)-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamic acid

[(2R)-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamic acid (PubChem CID 70032568) has the molecular formula C25H37N3O5 and a molecular weight of 459.59 g/mol. Its IUPAC name is [(2R)-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2R)-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamic acid
PubChem CID70032568
Molecular FormulaC25H37N3O5
Molecular Weight459.59 g/mol
Exact Mass459.27
IUPAC Name[(2R)-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamic acid
SMILESCC(C)(C)C[C@@H](NC(=O)O)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIInChI=1S/C25H37N3O5/c1-25(2,3)17-21(26-24(31)32)23(30)28-14-12-27(13-15-28)11-4-16-33-20-9-7-19(8-10-20)22(29)18-5-6-18/h7-10,18,21,26H,4-6,11-17H2,1-3H3,(H,31,32)/t21-/m1/s1
InChIKeyGPRQHZKBTKKDLM-OAQYLSRUSA-N
XLogP3.26
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-5-(carbamoylamino)-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-1-oxopentan-2-yl]carbamic acid
CID 70032717
(2S)-2-amino-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]propan-1-one
CID 12016525
tert-butyl N-[(2R)-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]-1,4-diazepan-1-yl]-1-oxobutan-2-yl]carbamate
CID 91544974
tert-butyl N-[(2R)-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 102463532
(2R)-2-amino-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-3-methylbutan-1-one
CID 102463540
4-bromo-N-[(2R)-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]benzamide
CID 70032825
(2R)-2-amino-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]-1,4-diazepan-1-yl]butan-1-one
CID 70035392
N-[1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-methylbenzamide
CID 18540008
tert-butyl 3-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazine-1-carbonyl]azetidine-1-carboxylate
CID 18540093
(2R)-2-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazine-1-carbonyl]azetidine-1-carboxylic acid
CID 70032354
[(2R)-1-[4-[3-(4-acetylphenoxy)propyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid
CID 70034589
[(2R)-1-[4-[3-(4-hexanoylphenoxy)propyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamic acid
CID 70032023

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamic acid?
The IUPAC name of [(2R)-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamic acid (CID 70032568) is [(2R)-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamic acid.
What is the SMILES notation for [(2R)-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamic acid?
The canonical SMILES for [(2R)-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamic acid is CC(C)(C)C[C@@H](NC(=O)O)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1.
What is the InChIKey of [(2R)-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamic acid?
The InChIKey is GPRQHZKBTKKDLM-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H37N3O5/c1-25(2,3)17-21(26-24(31)32)23(30)28-14-12-27(13-15-28)11-4-16-33-20-9-7-19(8-10-20)22(29)18-5-6-18/h7-10,18,21,26H,4-6,11-17H2,1-3H3,(H,31,32)/t21-/m1/s1.
What are the key properties of [(2R)-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamic acid?
[(2R)-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamic acid has a molecular weight of 459.59 g/mol, XLogP of 3.26, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamic acid is sourced from PubChem (CID 70032568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).