N-[(3R,4S)-1-(2-amino-2-oxoethyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]-1-(methoxymethyl)cyclobutane-1-carboxamide

C18H27N3O4 — CID 72851796

IUPACN-[(3R,4S)-1-(2-amino-2-oxoethyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]-1-(methoxymethyl)cyclobutane-1-carboxamide
SMILESCOCC1(C(=O)N[C@H]2CN(CC(N)=O)C[C@@H]2c2ccc(C)o2)CCC1
InChIInChI=1S/C18H27N3O4/c1-12-4-5-15(25-12)13-8-21(10-16(19)22)9-14(13)20-17(23)18(11-24-2)6-3-7-18/h4-5,13-14H,3,6-11H2,1-2H3,(H2,19,22)(H,20,23)/t13-,14-/m0/s1
InChIKeyPMJJDMRCWKENAV-KBPBESRZSA-N
MW349.43 g/mol
LogP0.77
Rot. Bonds7

About N-[(3R,4S)-1-(2-amino-2-oxoethyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]-1-(methoxymethyl)cyclobutane-1-carboxamide

N-[(3R,4S)-1-(2-amino-2-oxoethyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]-1-(methoxymethyl)cyclobutane-1-carboxamide (PubChem CID 72851796) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is N-[(3R,4S)-1-(2-amino-2-oxoethyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]-1-(methoxymethyl)cyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[(3R,4S)-1-(2-amino-2-oxoethyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]-1-(methoxymethyl)cyclobutane-1-carboxamide
PubChem CID72851796
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC NameN-[(3R,4S)-1-(2-amino-2-oxoethyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]-1-(methoxymethyl)cyclobutane-1-carboxamide
SMILESCOCC1(C(=O)N[C@H]2CN(CC(N)=O)C[C@@H]2c2ccc(C)o2)CCC1
InChIInChI=1S/C18H27N3O4/c1-12-4-5-15(25-12)13-8-21(10-16(19)22)9-14(13)20-17(23)18(11-24-2)6-3-7-18/h4-5,13-14H,3,6-11H2,1-2H3,(H2,19,22)(H,20,23)/t13-,14-/m0/s1
InChIKeyPMJJDMRCWKENAV-KBPBESRZSA-N
XLogP0.77
TPSA97.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-(2-amino-2-oxoethyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]-1-(methoxymethyl)cyclobutane-1-carboxamide?
The IUPAC name of N-[(3R,4S)-1-(2-amino-2-oxoethyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]-1-(methoxymethyl)cyclobutane-1-carboxamide (CID 72851796) is N-[(3R,4S)-1-(2-amino-2-oxoethyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]-1-(methoxymethyl)cyclobutane-1-carboxamide.
What is the SMILES notation for N-[(3R,4S)-1-(2-amino-2-oxoethyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]-1-(methoxymethyl)cyclobutane-1-carboxamide?
The canonical SMILES for N-[(3R,4S)-1-(2-amino-2-oxoethyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]-1-(methoxymethyl)cyclobutane-1-carboxamide is COCC1(C(=O)N[C@H]2CN(CC(N)=O)C[C@@H]2c2ccc(C)o2)CCC1.
What is the InChIKey of N-[(3R,4S)-1-(2-amino-2-oxoethyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]-1-(methoxymethyl)cyclobutane-1-carboxamide?
The InChIKey is PMJJDMRCWKENAV-KBPBESRZSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-12-4-5-15(25-12)13-8-21(10-16(19)22)9-14(13)20-17(23)18(11-24-2)6-3-7-18/h4-5,13-14H,3,6-11H2,1-2H3,(H2,19,22)(H,20,23)/t13-,14-/m0/s1.
What are the key properties of N-[(3R,4S)-1-(2-amino-2-oxoethyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]-1-(methoxymethyl)cyclobutane-1-carboxamide?
N-[(3R,4S)-1-(2-amino-2-oxoethyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]-1-(methoxymethyl)cyclobutane-1-carboxamide has a molecular weight of 349.43 g/mol, XLogP of 0.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-(2-amino-2-oxoethyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]-1-(methoxymethyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 72851796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).