(1-carbamoyl-2-adamantyl) 1-[2-(methanesulfonamido)ethyl]pyrrolidine-2-carboxylate

C19H31N3O5S — CID 91465141

IUPAC(1-carbamoyl-2-adamantyl) 1-[2-(methanesulfonamido)ethyl]pyrrolidine-2-carboxylate
SMILESCS(=O)(=O)NCCN1CCCC1C(=O)OC1C2CC3CC(C2)CC1(C(N)=O)C3
InChIInChI=1S/C19H31N3O5S/c1-28(25,26)21-4-6-22-5-2-3-15(22)17(23)27-16-14-8-12-7-13(9-14)11-19(16,10-12)18(20)24/h12-16,21H,2-11H2,1H3,(H2,20,24)
InChIKeyCROHBMXMSKIHKG-UHFFFAOYSA-N
MW413.54 g/mol
LogP0.22
Rot. Bonds7

About (1-carbamoyl-2-adamantyl) 1-[2-(methanesulfonamido)ethyl]pyrrolidine-2-carboxylate

(1-carbamoyl-2-adamantyl) 1-[2-(methanesulfonamido)ethyl]pyrrolidine-2-carboxylate (PubChem CID 91465141) has the molecular formula C19H31N3O5S and a molecular weight of 413.54 g/mol. Its IUPAC name is (1-carbamoyl-2-adamantyl) 1-[2-(methanesulfonamido)ethyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(1-carbamoyl-2-adamantyl) 1-[2-(methanesulfonamido)ethyl]pyrrolidine-2-carboxylate
PubChem CID91465141
Molecular FormulaC19H31N3O5S
Molecular Weight413.54 g/mol
Exact Mass413.20
IUPAC Name(1-carbamoyl-2-adamantyl) 1-[2-(methanesulfonamido)ethyl]pyrrolidine-2-carboxylate
SMILESCS(=O)(=O)NCCN1CCCC1C(=O)OC1C2CC3CC(C2)CC1(C(N)=O)C3
InChIInChI=1S/C19H31N3O5S/c1-28(25,26)21-4-6-22-5-2-3-15(22)17(23)27-16-14-8-12-7-13(9-14)11-19(16,10-12)18(20)24/h12-16,21H,2-11H2,1H3,(H2,20,24)
InChIKeyCROHBMXMSKIHKG-UHFFFAOYSA-N
XLogP0.22
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

bis(1-carbamoyl-2-adamantyl) 3,3-dimethylpentanedioate
CID 90891582
(1-carbamoyl-2-adamantyl) 1-(5-chlorothiophen-2-yl)sulfonylpiperidine-4-carboxylate
CID 90840785
methyl (2R)-1-(2-methylsulfonylethyl)piperidine-2-carboxylate
CID 79833648
methyl 1-(2-ethylsulfonylethyl)piperidine-2-carboxylate
CID 78993684
(1-carbamoyl-2-adamantyl) 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 90698126
methyl 1-(3-aminopropyl)pyrrolidine-2-carboxylate
CID 15879442
methyl (2R)-1-(2-chloroethyl)pyrrolidine-2-carboxylate
CID 121475348
(2R)-1-(2-aminoethyl)pyrrolidine-2-carboxamide
CID 28822969
methyl (2R)-1-(3-chloropropyl)pyrrolidine-2-carboxylate
CID 54569237
tert-butyl (2S)-1-(3-amino-3-oxopropyl)pyrrolidine-2-carboxylate
CID 81001922
tert-butyl (2S)-1-(3-methylsulfonylpropyl)pyrrolidine-2-carboxylate
CID 81002807
tert-butyl N-[4-[(2S)-2-carbamoylpyrrolidin-1-yl]butyl]carbamate
CID 54459116

Frequently Asked Questions

What is the IUPAC name of (1-carbamoyl-2-adamantyl) 1-[2-(methanesulfonamido)ethyl]pyrrolidine-2-carboxylate?
The IUPAC name of (1-carbamoyl-2-adamantyl) 1-[2-(methanesulfonamido)ethyl]pyrrolidine-2-carboxylate (CID 91465141) is (1-carbamoyl-2-adamantyl) 1-[2-(methanesulfonamido)ethyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for (1-carbamoyl-2-adamantyl) 1-[2-(methanesulfonamido)ethyl]pyrrolidine-2-carboxylate?
The canonical SMILES for (1-carbamoyl-2-adamantyl) 1-[2-(methanesulfonamido)ethyl]pyrrolidine-2-carboxylate is CS(=O)(=O)NCCN1CCCC1C(=O)OC1C2CC3CC(C2)CC1(C(N)=O)C3.
What is the InChIKey of (1-carbamoyl-2-adamantyl) 1-[2-(methanesulfonamido)ethyl]pyrrolidine-2-carboxylate?
The InChIKey is CROHBMXMSKIHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O5S/c1-28(25,26)21-4-6-22-5-2-3-15(22)17(23)27-16-14-8-12-7-13(9-14)11-19(16,10-12)18(20)24/h12-16,21H,2-11H2,1H3,(H2,20,24).
What are the key properties of (1-carbamoyl-2-adamantyl) 1-[2-(methanesulfonamido)ethyl]pyrrolidine-2-carboxylate?
(1-carbamoyl-2-adamantyl) 1-[2-(methanesulfonamido)ethyl]pyrrolidine-2-carboxylate has a molecular weight of 413.54 g/mol, XLogP of 0.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-carbamoyl-2-adamantyl) 1-[2-(methanesulfonamido)ethyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 91465141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).